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301 results on '"University of Missouri System-University of Missouri System"'

1. Inequalities of the Kahane-Khinchin type and sections of L-p-balls

Author: Koldobsky, Alexander, Pajor, Alain, Department of Mathematics, University of Missouri, Columbia, MO 65211, USA, Department of Mathematics, University of Missouri, Co, University of Missouri [Columbia], University of Missouri System-University of Missouri System-University of Missouri [Columbia], University of Missouri System-University of Missouri System, Laboratoire d'Analyse et de Mathématiques Appliquées (LAMA), Université Paris-Est Marne-la-Vallée (UPEM)-Fédération de Recherche Bézout-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System-University of Missouri [Columbia] (Mizzou), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Fédération de Recherche Bézout-Université Paris-Est Marne-la-Vallée (UPEM), and Pajor, Alain
Subjects: [MATH.MATH-FA] Mathematics [math]/Functional Analysis [math.FA], [MATH.MATH-FA]Mathematics [math]/Functional Analysis [math.FA], ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2017

2. Strongly Emitting Folic Acid-Derived Carbon Nanodots for One- and Two-Photon Imaging of Lyotropic Myelin Figures

Author: Benkowska-Biernacka, Dominika, Mucha, Sebastian, Firlej, Lucyna, Formalik, Filip, Bantignies, Jean-Louis, Anglaret, Eric, Samoć, Marek, Matczyszyn, Katarzyna, Institute of Advanced Materials, Wroclaw University of Science and Technology, Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemical and Biological Engineering, Northwestern University, and Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], [CHIM.ORGA]Chemical Sciences/Organic chemistry, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft]
Published: 2023

3. A remark on measures of sections of $L_p$-balls

Author: Koldobsky, Alexander, Department of Mathematics, University of Missouri, Columbia, MO 65211, USA, Department of Mathematics, University of Missouri, Co, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System-University of Missouri [Columbia] (Mizzou), and University of Missouri System-University of Missouri System
Subjects: [MATH.MATH-FA]Mathematics [math]/Functional Analysis [math.FA]
Published: 2016

4. Collisional excitation of interstellar molecules: towards the constraint of physical conditions of star-forming regions Non-LTE modelling of cyanopolyynes

Author: Bop, Cheikh T, Lique, François, Faure, A, Dawes, Richard, Quintas-Sánchez, Ernesto, Laboratoire Ondes et Milieux Complexes (LOMC), Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Institut de Planétologie et d'Astrophysique de Grenoble (IPAG), Centre National d'Études Spatiales [Toulouse] (CNES)-Observatoire des Sciences de l'Univers de Grenoble (OSUG ), Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France -Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France, Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS), African Astronomical Society, and Bop, Cheikh
Subjects: [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], [SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph], [PHYS.PHYS]Physics [physics]/Physics [physics], [PHYS.PHYS.PHYS-COMP-PH] Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], [PHYS.PHYS] Physics [physics]/Physics [physics], Atomic and molecular collisions, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [SDU.ASTR] Sciences of the Universe [physics]/Astrophysics [astro-ph], Molecular physics, [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract: International audience
Published: 2023

5. Heat Kernel Bounds for Elliptic Partial Differential Operators in Divergence Form with Robin-Type Boundary Conditions

Author: Gesztesy, Fritz, Mitrea, Marius, Nichols, Roger, Ouhabaz, El Maati, Department of Mathematics, University of Missouri, Columbia, MO 65211, USA, Department of Mathematics, University of Missouri, Co, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System-University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Department of Mathematics, University of Missouri, Mathematics Department, The University of Tennessee at Chattanooga, University of Tennessee [Chattanooga] (UTC), Institut de Mathématiques de Bordeaux (IMB), Université Bordeaux Segalen - Bordeaux 2-Université Sciences et Technologies - Bordeaux 1-Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux (Bordeaux INP)-Centre National de la Recherche Scientifique (CNRS), and ANR-12-BS01-0013,HAB,Aux frontières de l'analyse Harmonique(2012)
Subjects: heat kernel bounds, elliptic partial differential operators, [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP], Robin boundary conditions, Positivity preserving semigroups, Mathematics::Spectral Theory, 35J15, 35J25, 35J45, 47D06, Green's function bounds
Abstract: International audience; The principal aim of this short note is to extend a recent result on Gaussian heat kernel bounds for self-adjoint $L^2(\Om; d^n x)$-realizations, of divergence form elliptic partial differential expressions $L$ with (nonlocal) Robin-type boundary conditions in bounded Lipschitz domains $\Om \subset \bbR^n$.
Published: 2015

6. Interpolation for analytic families of multilinear operators on metric measure spaces

Author: Grafakos, Loukas, Maati Ouhabaz, El, Department of Mathematics, University of Missouri, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Institut de Mathématiques de Bordeaux (IMB), and Université Bordeaux Segalen - Bordeaux 2-Université Sciences et Technologies - Bordeaux 1-Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux (Bordeaux INP)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Mathematics - Functional Analysis, Mathematics - Analysis of PDEs, bilinear estimates for Schrödinger operators, General Mathematics, FOS: Mathematics, [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP], [MATH.MATH-FA]Mathematics [math]/Functional Analysis [math.FA], analytic families of operators, interpolation, multilinear operators, Analysis of PDEs (math.AP), Functional Analysis (math.FA)
Abstract: Let (X j , d j , $\mu$ j), j = 0, 1,. .. , m be metric measure spaces. Given 0 < p $\kappa$ $\le$ $\infty$ for $\kappa$ = 1,. .. , m and an analytic family of multilinear operators T z : L p 1 (X 1) x $\bullet$ $\bullet$ $\bullet$ L p m (X m) $\rightarrow$ L 1 loc (X 0), for z in the complex unit strip, we prove a theorem in the spirit of Stein's complex interpolation for analytic families. Analyticity and our admissibility condition are defined in the weak (integral) sense and relax the pointwise definitions given in [9]. Continuous functions with compact support are natural dense subspaces of Lebesgue spaces over metric measure spaces and we assume the operators T z are initially defined on them. Our main lemma concerns the approximation of continuous functions with compact support by similar functions that depend analytically in an auxiliary parameter z. An application of the main theorem concerning bilinear estimates for Schr{\"o}dinger operators on L p is included., Comment: Minor corrections, final version to appear in Studia Math
Published: 2022

7. A unified nomenclature of NITRATE TRANSPORTER 1/PEPTIDE TRANSPORTER family members in plants

Author: Emilio Fernández, Maurizio Chiurazzi, Jean Christophe Boyer, Mitsunori Seo, Sophie Léran, Laure C. David, Kranthi Varala, Jeanne M. Harris, Ji-Ming Gong, Rebecca Dickstein, Dietmar Geiger, Françoise Daniel-Vedele, Nigel M. Crawford, Benoît Lacombe, Gloria M. Coruzzi, Walter Gassmann, Alain Gojon, Doris Rentsch, Mingyong Zhang, Barbara Ann Halkier, Yi-Fang Tsay, Rainer Hedrich, Anis M. Limami, Brian G. Forde, Biochimie et Physiologie Moléculaire des Plantes (BPMP), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Centre international d'études supérieures en sciences agronomiques (Montpellier SupAgro)-Institut National de la Recherche Agronomique (INRA)-Institut national d’études supérieures agronomiques de Montpellier (Montpellier SupAgro), Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro), Center for Genomics and Systems Biology, Department of Biology [New York], New York University [New York] (NYU), NYU System (NYU)-NYU System (NYU)-New York University [New York] (NYU), NYU System (NYU)-NYU System (NYU), Institute of Genetics and Biophysics 'Adriano Buzzati-Traverso', Consiglio Nazionale delle Ricerche (CNR), Section of Cell and Developmental Biology, UC San Diego, Institut Jean-Pierre Bourgin (IJPB), Institut National de la Recherche Agronomique (INRA)-AgroParisTech, Department of Biological Sciences [Denton], University of North Texas (UNT), Departamento de Bioquýmica y Biologýa Molecular, Edificio Severo Ochoa Baja E, Centre for Sustainable Agriculture, Lancaster Environment Centre, Lancaster University-Lancaster University, Division of Plant Sciences, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System-CS Bond Life Sciences Center and Interdisciplinary Plant Group, Julius-Maximilians-Universität Würzburg [Wurtzbourg, Allemagne] (JMU), National Key Laboratory of Plant Molecular Genetics and National Center for Plant Gene Research (Shanghai), Chinese Academy of Sciences [Beijing] (CAS)-Shanghai Institutes for Biological Sciences-Institute of Plant Physiology and Ecology, DynaMo Center of Excellence for Dynamic Molecular Interactions (DynaMo), Department of Plant and Environmental Sciences [Copenhagen], Faculty of Science [Copenhagen], University of Copenhagen = Københavns Universitet (KU)-University of Copenhagen = Københavns Universitet (KU)-Faculty of Science [Copenhagen], University of Copenhagen = Københavns Universitet (KU)-University of Copenhagen = Københavns Universitet (KU), Department of Plant Biology, University of Vermont [Burlington], Institut de Recherche en Horticulture et Semences (IRHS), Université d'Angers (UA)-AGROCAMPUS OUEST, Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Institute of Plant Sciences, University of Bern, RIKEN Center for Sustainable Resource Science [Yokohama] (RIKEN CSRS), RIKEN - Institute of Physical and Chemical Research [Japon] (RIKEN), Institute of Molecular Biology (IMB Sinica), Academia Sinica, Key Laboratory of Plant Resources Conservation and Sustainable Utilization, Chinese Academy of Sciences [Beijing] (CAS)-South China Botanical Garden, Université de Montpellier (UM)-Centre international d'études supérieures en sciences agronomiques (Montpellier SupAgro)-Institut national d’études supérieures agronomiques de Montpellier (Montpellier SupAgro)-Institut National de la Recherche Agronomique (INRA)-Centre National de la Recherche Scientifique (CNRS), University of Missouri [Columbia], Research Institute of Horticulture and Seeds, Institut National de la Recherche Agronomique (INRA)-AGROCAMPUS OUEST-University of Angers, RIKEN Center for Sustainable Resource Science (CSRS), CS Bond Life Sciences Center and Interdisciplinary Plant Group-University of Missouri [Columbia], and University of Missouri System-University of Missouri System
Subjects: 0106 biological sciences, Subfamily, NRT1/PTR, Anion Transport Proteins, Proton-Coupled Oligaopeptide Transporter, Plant Science, Biology, 01 natural sciences, Homology (biology), Substrate Specificity, 03 medical and health sciences, Protein sequencing, Phylogenetics, [SDV.BV]Life Sciences [q-bio]/Vegetal Biology, Phylogeny, 030304 developmental biology, Plant Proteins, chemistry.chemical_classification, 0303 health sciences, Phylogenetic tree, Sequence Homology, Amino Acid, Membrane Transport Proteins, food and beverages, Transporter, Nitrate Transporters, Plants, Amino acid, arabidopsis, Biochemistry, chemistry, Nitrate transport, 010606 plant biology & botany
Abstract: International audience; Members of the plant NITRATE TRANSPORTER 1/PEPTIDE TRANSPORTER (NRT1/PTR) family display protein sequence homology with the SLC15/PepT/PTR/POT family of peptide transporters in animals. In comparison to their animal and bacterial counterparts, these plant proteins transport a wide variety of substrates: nitrate, peptides, amino acids, dicarboxylates, glucosinolates, IAA, and ABA. The phylogenetic relationship of the members of the NRT1/PTR family in 31 fully sequenced plant genomes allowed the identification of unambiguous clades, defining eight subfamilies. The phylogenetic tree was used to determine a unified nomenclature of this family named NPF, for NRT1/PTR FAMILY. We propose that the members should be named accordingly: NPFX.Y, where X denotes the subfamily and Y the individual member within the species.
Published: 2014

8. Exchange Lifetimes of the Bound Polymer Layer on Silica Nanoparticles

Author: Kyle Misquitta, Jacques Jestin, Andrew Jimenez, Sanat K. Kumar, Dan Zhao, Department of Chemical Engineering [Columbia], University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, LLB - Matière molle et biophysique (MMB), Laboratoire Léon Brillouin (LLB - UMR 12), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: chemistry.chemical_classification, [PHYS]Physics [physics], Materials science, Polymers and Plastics, Polymer nanocomposite, Organic Chemistry, Nanoparticle, 02 engineering and technology, Polymer, Atmospheric temperature range, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Small-angle neutron scattering, 0104 chemical sciences, Inorganic Chemistry, Silica nanoparticles, chemistry, Chemical engineering, Desorption, Materials Chemistry, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 0210 nano-technology, Layer (electronics), [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft]
Abstract: International audience; Understanding the structure and dynamics of the bound polymer layer (BL) that forms on favorably interacting nanoparticles (NPs) is critical to revealing the mechanisms responsible for material property enhancements in polymer nanocomposites (PNCs). Here we use small angle neutron scattering to probe the temporal persistence of this BL in the canonical case of poly(2-vinylpyridine) (P2VP) mixed with silica NPs at two representative temperatures. We have observed almost no long-term reorganization at 150 °C (∼Tg,P2VP + 50 °C), but a notable reduction in the BL thickness at 175 °C. We believe that this apparently strong temperature dependence arises from the polyvalency of the binding of a single P2VP chain to a NP. Thus, while the adsorption–desorption process of a single segment is an activated process that occurs over a broad temperature range, the cooperative nature of requiring multiple segments to desorb converts this into a process that occurs over a seemingly narrow temperature range.
Published: 2022

9. Constitution d'une 'Pigmentothèque' : un outil pour comprendre l'approvisionnement en matériaux colorants durant la Préhistoire. Rapport intermédiaire 2021

Author: Hélène Salomon, Emilie Chalmin, Claire Chanteraud, Aurélie Chassin de Kergommeaux, Marianne Le Turnier, Giorgia Sardelli, Bernard Schmitt, Mathilde Waymel, Yvan Coquinot, Claudia Defrasne, Anne-Lise Develle, Olivier Dubreuil, Raphaël Gallet, Dominique Gasquet, Éric Goemaere, Julien Jacquet, Quentin Lemasson, Brice Moignard, Claire Pacheco, Laurent Pichon, cecile Pignol, Magali Rossi, Fayçal Soufi, Christophe Tuffery, Environnements, Dynamiques et Territoires de Montagne (EDYTEM), Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), University of Missouri Research Reactor [Columbia] (MURR), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG), Centre National d'Études Spatiales [Toulouse] (CNES)-Observatoire des Sciences de l'Univers de Grenoble (OSUG ), Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France -Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Météo-France, Centre de recherche et de restauration des musées de France (C2RMF), Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information (CEA-LETI), Direction de Recherche Technologique (CEA) (DRT (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Royal Belgian Institute of Natural Sciences (RBINS), Institut national de recherches archéologiques préventives (Inrap), DRAC - SRA Auvergne Rhône Alpes, Environnements, Dynamiques et Territoires de la Montagne (EDYTEM), 2020-2026, Edytem Equipe Sociétés, Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS), Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Grenoble Alpes (UGA), Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture et de la Communication (MCC), and 2020-2026, Edytem Equipe Morphodynamiques
Subjects: [SHS.ARCHEO]Humanities and Social Sciences/Archaeology and Prehistory
Published: 2022

10. Divergent uranium- versus phosphorus-based reduction of Me3SiN3 with steric modification of phosphido ligands

Author: Justin R. Walensky, Laurent Maron, Pokpong Rungthanaphatsophon, Iker del Rosal, Steven P. Kelley, Robert J. Ward, Utah State University (USU), Department of Chemistry, Missouri University of Science and Technology, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Laboratoire de physique et chimie des nano-objets (LPCNO), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), and University of Missouri System
Subjects: Steric effects, Ligand, Phosphorus, chemistry.chemical_element, General Chemistry, Reaction intermediate, Uranium, Medicinal chemistry, Cycloaddition, Metal, chemistry, visual_art, Intramolecular force, visual_art.visual_art_medium, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract: We describe an example of a two-electron metal- and ligand-based reduction of Me3SiN3 using uranium(IV) complexes with varying steric properties. Reaction of (C5Me5)2U(CH3)[P(SiMe3)(Ph)] with Me3SiN3 produces the imidophosphorane complex, (C5Me5)2U(CH3)[NP(SiMe3)2(Ph)] through oxidation of phosphorus. However, a similar reaction with a more sterically encumbering phosphido ligand, (C5Me5)2U(CH3)[P(SiMe3)(Mes)] forms the U(IV) complex, (C5Me5)2U[κ2-(N,N)–N(SiMe3)P(Mes)N(SiMe3)]. In probing the mechanism of this reaction, a U(VI) bis(imido) complex, (C5Me5)2U(NSiMe3){N[P(SiMe3)(Mes)]} was isolated. DFT calculations show an intramolecular reductive cycloaddition reaction leads to the formation of the U(IV) bis(amido)phosphane from the U(VI) bis(imido) complex. This is a rare example of the isolation of a reaction intermediate in f element chemistry.
Published: 2020

11. Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment

Author: Xiaoqin Zou, Théo Mauri, Hang Shi, Shaowen Zhu, Justas Dapkūnas, Yuanfei Sun, Didier Barradas-Bautista, Raphael A. G. Chaleil, Ragul Gowthaman, Sohee Kwon, Xianjin Xu, Zuzana Jandova, Genki Terashi, Ryota Ashizawa, Petras J. Kundrotas, Shuang Zhang, Tunde Aderinwale, Jian Liu, Sandor Vajda, Paul A. Bates, Jianlin Cheng, Daisuke Kihara, Luis A. Rodríguez-Lumbreras, Carlos A. Del Carpio Muñoz, Liming Qiu, Guillaume Brysbaert, Jorge Roel-Touris, Česlovas Venclovas, Tereza Clarence, Rui Yin, Amar Singh, Patryk A. Wesołowski, Rafał Ślusarz, Adam Liwo, Guangbo Yang, Agnieszka S. Karczyńska, Yoshiki Harada, Sergei Kotelnikov, Yuya Hanazono, Charlotte W. van Noort, Marc F. Lensink, Jonghun Won, Adam K. Sieradzan, Israel Desta, Xufeng Lu, Charles Christoffer, Anna Antoniak, Taeyong Park, Sheng-You Huang, Tsukasa Nakamura, Brian G. Pierce, Usman Ghani, Yang Shen, Luigi Cavallo, Chaok Seok, Hao Li, Nurul Nadzirin, Ghazaleh Taherzadeh, Jacob Verburgt, Rodrigo V. Honorato, Artur Giełdoń, Jeffrey J. Gray, Dima Kozakov, Ming Liu, Shan Chang, Eiichiro Ichiishi, Manon Réau, Rui Duan, Francesco Ambrosetti, Johnathan D. Guest, Juan Fernández-Recio, Alexandre M. J. J. Bonvin, Ilya A. Vakser, Farhan Quadir, Yumeng Yan, Ren Kong, Sameer Velankar, Sergei Grudinin, Mateusz Kogut, Mikhail Ignatov, Yasuomi Kiyota, Hyeonuk Woo, Shoshana J. Wodak, Ameya Harmalkar, Shinpei Kobayashi, Panagiotis I. Koukos, Zhen Cao, Kliment Olechnovič, Cezary Czaplewski, Xiao Wang, Agnieszka G. Lipska, Kathryn A. Porter, Peicong Lin, Emilia A. Lubecka, Nasser Hashemi, Bin Liu, Mayuko Takeda-Shitaka, Karolina Zięba, Dzmitry Padhorny, Zhuyezi Sun, Daipayan Sarkar, Romina Oliva, Andrey Alekseenko, Siri Camee van Keulen, Mireia Rosell, Raj S. Roy, Brian Jiménez-García, Jinsol Yang, Martyna Maszota-Zieleniak, Cancer Research UK, Department of Energy and Climate Change (UK), European Commission, Institut National de Recherche en Informatique et en Automatique (France), Medical Research Council (UK), Japan Society for the Promotion of Science, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), National Institute of General Medical Sciences (US), National Institutes of Health (US), National Natural Science Foundation of China, National Science Foundation (US), Unité de Glycobiologie Structurale et Fonctionnelle (UGSF), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), European Bioinformatics Institute [Hinxton] (EMBL-EBI), EMBL Heidelberg, Biomolecular Modelling Laboratory [London], The Francis Crick Institute [London], Jiangsu University of Technology [Changzhou], Department of Electrical Engineering and Computer Science [Columbia] (EECS), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Institute for Data Science and Informatics [Columbia], University of Gdańsk (UG), Faculty of Electronics, Telecommunications and Informatics [GUT Gdańsk] (ETI), Gdańsk University of Technology (GUT), Medical University of Gdańsk, Graduate School of Medical Sciences [Nagoya], Nagoya City University [Nagoya, Japan], International University of Health and Welfare Hospital (IUHW Hospital), Department of Chemical and Biomolecular Engineering [Baltimore], Johns Hopkins University (JHU), Bijvoet Center of Biomolecular Research [Utrecht], Utrecht University [Utrecht], Stony Brook University [SUNY] (SBU), State University of New York (SUNY), Innopolis University, Boston University [Boston] (BU), Russian Academy of Sciences [Moscow] (RAS), Barcelona Supercomputing Center - Centro Nacional de Supercomputacion (BSC - CNS), Universidad de La Rioja (UR), Algorithms for Modeling and Simulation of Nanosystems (NANO-D), Inria Grenoble - Rhône-Alpes, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Laboratoire Jean Kuntzmann (LJK), Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), Données, Apprentissage et Optimisation (DAO), Laboratoire Jean Kuntzmann (LJK), Université Grenoble Alpes (UGA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Huazhong University of Science and Technology [Wuhan] (HUST), Indiana University - Purdue University Indianapolis (IUPUI), Indiana University System, Graduate School of Information Sciences [Sendaï], Tohoku University [Sendai], National Institutes for Quantum and Radiological Science and Technology (QST), University of Maryland [Baltimore], King Abdullah University of Science and Technology (KAUST), University of Naples Federico II, Texas A&M University [Galveston], Seoul National University [Seoul] (SNU), Kitasato University, University of Kansas [Lawrence] (KU), Vilnius University [Vilnius], University of Missouri System, VIB-VUB Center for Structural Biology [Bruxelles], VIB [Belgium], Sub NMR Spectroscopy, Sub Overig UiLOTS, Sub Mathematics Education, NMR Spectroscopy, Université de Lille, CNRS, Unité de Glycobiologie Structurale et Fonctionnelle (UGSF) - UMR 8576, European Bioinformatics Institute [Hinxton] [EMBL-EBI], Department of Electrical Engineering and Computer Science [Columbia] [EECS], Faculty of Chemistry [Univ Gdańsk], Faculty of Electronics, Telecommunications and Informatics [GUT Gdańsk] [ETI], International University of Health and Welfare Hospital [IUHW Hospital], Johns Hopkins University [JHU], Stony Brook University [SUNY] [SBU], Department of Biomedical Engineering [Boston], Instituto de Ciencias de la Vid y el Vino [ICVV], Huazhong University of Science and Technology [Wuhan] [HUST], Indiana University - Purdue University Indianapolis [IUPUI], National Institutes for Quantum and Radiological Science and Technology [QST], King Abdullah University of Science and Technology [KAUST], Università degli Studi di Napoli 'Parthenope' = University of Naples [PARTHENOPE], Seoul National University [Seoul] [SNU], University of Kansas [Lawrence] [KU], University of Missouri [Columbia] [Mizzou], Unité de Glycobiologie Structurale et Fonctionnelle - UMR 8576 (UGSF), Université de Lille-Centre National de la Recherche Scientifique (CNRS), University of Naples Federico II = Università degli studi di Napoli Federico II, European Project: 675728,H2020,H2020-EINFRA-2015-1,BioExcel(2015), European Project: 823830,H2020-EU.1.4.1.3. Development, deployment and operation of ICT-based e-infrastructures, H2020-EU.1.4. EXCELLENT SCIENCE - Research Infrastructures ,BioExcel-2(2019), European Project: 777536,H2020-EU.1.4.1.3. Development, deployment and operation of ICT-based e-infrastructures, and H2020-EU.1.4. EXCELLENT SCIENCE - Research Infrastructures,EOSC-hub(2018)
Subjects: Models, Molecular, blind prediction, CAPRI, CASP, docking, oligomeric state, protein assemblies, protein complexes, protein docking, protein–protein interaction, template-based modeling, Computer science, [SDV]Life Sciences [q-bio], Machine learning, computer.software_genre, Biochemistry, Article, protein-protein interaction, 03 medical and health sciences, Sequence Analysis, Protein, Structural Biology, Server, Protein Interaction Domains and Motifs, Molecular Biology, ComputingMilieux_MISCELLANEOUS, 030304 developmental biology, 0303 health sciences, Binding Sites, business.industry, 030302 biochemistry & molecular biology, Computational Biology, Proteins, 3. Good health, Molecular Docking Simulation, Artificial intelligence, business, computer, Software
Abstract: We present the results for CAPRI Round 50, the fourth joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of twelve targets, including six dimers, three trimers, and three higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly related templates were found for the individual subunits. Twenty-five CAPRI groups including eight automatic servers submitted ~1250 models per target. Twenty groups including six servers participated in the CAPRI scoring challenge submitted ~190 models per target. The accuracy of the predicted models was evaluated using the classical CAPRI criteria. The prediction performance was measured by a weighted scoring scheme that takes into account the number of models of acceptable quality or higher submitted by each group as part of their five top-ranking models. Compared to the previous CASP-CAPRI challenge, top performing groups submitted such models for a larger fraction (70–75%) of the targets in this Round, but fewer of these models were of high accuracy. Scorer groups achieved stronger performance with more groups submitting correct models for 70–80% of the targets or achieving high accuracy predictions. Servers performed less well in general, except for the MDOCKPP and LZERD servers, who performed on par with human groups. In addition to these results, major advances in methodology are discussed, providing an informative overview of where the prediction of protein assemblies currently stands., Cancer Research UK, Grant/Award Number: FC001003; Changzhou Science and Technology Bureau, Grant/Award Number: CE20200503; Department of Energy and Climate Change, Grant/Award Numbers: DE-AR001213, DE-SC0020400, DE-SC0021303; H2020 European Institute of Innovation and Technology, Grant/Award Numbers: 675728, 777536, 823830; Institut national de recherche en informatique et en automatique (INRIA), Grant/Award Number: Cordi-S; Lietuvos Mokslo Taryba, Grant/Award Numbers: S-MIP-17-60, S-MIP-21-35; Medical Research Council, Grant/Award Number: FC001003; Japan Society for the Promotion of Science KAKENHI, Grant/Award Number: JP19J00950; Ministerio de Ciencia e Innovación, Grant/Award Number: PID2019-110167RB-I00; Narodowe Centrum Nauki, Grant/Award Numbers: UMO-2017/25/B/ST4/01026, UMO-2017/26/M/ST4/00044, UMO-2017/27/B/ST4/00926; National Institute of General Medical Sciences, Grant/Award Numbers: R21GM127952, R35GM118078, RM1135136, T32GM132024; National Institutes of Health, Grant/Award Numbers: R01GM074255, R01GM078221, R01GM093123, R01GM109980, R01GM133840, R01GN123055, R01HL142301, R35GM124952, R35GM136409; National Natural Science Foundation of China, Grant/Award Number: 81603152; National Science Foundation, Grant/Award Numbers: AF1645512, CCF1943008, CMMI1825941, DBI1759277, DBI1759934, DBI1917263, DBI20036350, IIS1763246, MCB1925643; NWO, Grant/Award Number: TOP-PUNT 718.015.001; Wellcome Trust, Grant/Award Number: FC001003
Published: 2021

12. Synthesis and biological evaluation of novel tetranuclear cyclopalladated complex bearing thiosemicarbazone scaffold ligand: Interactions with double‐strand DNA, coronavirus, and molecular modeling studies

Author: Zohreh Mehri Lighvan, Hossein Ali Khonakdar, Esmaiel Jabbari, Azar Ramezanpour, Ali Akbari, Maryam Dehdashti Jahromi, Abolfazl Heydari, Anthony Kermagoret, Polymerization Engineering Department, Iran Polymer and Petrochemical Institute IPPI, P.O. Box 14965/115, Tehran, Iran, Leibniz-Institut für Polymerforschung Dresden e.V. (IPF), Leibniz Association, Urmia University of Medical Sciences, Jahrom University, Isfahan University of Technology, Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Polymer Institute of the Slovak Academy of Sciences, Department of Chemical Engineering [Columbia], University of Missouri [Columbia] (Mizzou), and University of Missouri System-University of Missouri System
Subjects: Double strand, Scaffold, Bearing (mechanical), Molecular model, cyclopalladated, Stereochemistry, anticancer cyclopalladated DNA thiosemicarbazones scaffold threading intercalation, thiosemicarbazones scaffold, DNA, General Chemistry, anticancer, Ligand (biochemistry), medicine.disease_cause, threading intercalation, law.invention, Inorganic Chemistry, chemistry.chemical_compound, chemistry, law, medicine, [CHIM]Chemical Sciences, Semicarbazone, Coronavirus
Abstract: International audience; Threading intercalators are a novel class of materials that carry two substituents along the diagonal positions of an aromatic ring. When bound to DNA, these substituents project out in DNA grooves. Tetranuclear complexes appear to be promising threading intercalators for developing therapeutics against cancer and viral infections that require high nucleic acid binding affinity. The objective of this work was to prepare the thiosemicarbazone scaffold ligand [4-ClC6H4CHN=NC(S)NHPh] and tetranuclear cyclopalladated complex [Pd(4-ClC6H4CHN=NC(S)NHPh)4] and to characterize the compounds by elemental analysis, 1D and 2D NMR, HRMS, and IR spectroscopy. The calf thymus DNA (CT-DNA) binding properties of the compounds were investigated in vitro under simulated physiological conditions using UV-vis spectroscopy, emission spectral titration, methylene blue competitive binding, circular dichroism, DNA thermal denaturation, DNA binding, and coronavirus interactions using molecular simulation. The compounds showed cytotoxic effect against both human breast (MCF-7) and colorectal (HCT116) cancer cells in a dose-dependent manner. We demonstrated that the compounds are promising for DNA threading intercalation binders with large DNA binding constants on the order of 107 M1 magnitude.
Published: 2021

13. Light in the Cave: Opal coating detection by UV-light illumination and fluorescence in a rock art context. Methodological development and application in Points Cave (Gard, France)

Author: Quiers, Marine, CHANTERAUD, Claire, Maris-Froelich, Andréa, Chalmin, Emilie, Jaillet, Stéphane, Noûs, Camille, Pairis, Sébastien, Perrette, Yves, Salomon, Hélène, Monney, Julien, Environnements, Dynamiques et Territoires de la Montagne (EDYTEM), Centre National de la Recherche Scientifique (CNRS)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry]), University of Missouri Research Reactor [Columbia] (MURR), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Laboratoire Cogitamus, Optique et microscopies (POM), Institut Néel (NEEL), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), and Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)
Subjects: [SHS.ARCHEO]Humanities and Social Sciences/Archaeology and Prehistory, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, [SDE.ES]Environmental Sciences/Environmental and Society
Published: 2021

14. Hydrogen Storage in Pure and Boron-Substituted Nanoporous Carbons—Numerical and Experimental Perspective

Author: Catherine Journet, Katarzyna Walczak, Lucyna Firlej, B Kuchta, Laboratoire des Multimatériaux et Interfaces (LMI), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, and Wroclaw University of Science and Technology
Subjects: Materials science, Hydrogen, General Chemical Engineering, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Article, law.invention, hydrogen storage, Hydrogen storage, Adsorption, Physisorption, law, General Materials Science, Boron, QD1-999, Graphene, Nanoporous, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Chemistry, nanoporous carbons, chemistry, Chemical engineering, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], 0210 nano-technology, Carbon, numerical simulations of adsorption
Abstract: International audience; Nanoporous carbons remain the most promising candidates for effective hydrogen storage by physisorption in currently foreseen hydrogen-based scenarios of the world’s energy future. An optimal sorbent meeting the current technological requirement has not been developed yet. Here we first review the storage limitations of currently available nanoporous carbons, then we discuss possible ways to improve their storage performance. We focus on two fundamental parameters determining the storage (the surface accessible for adsorption and hydrogen adsorption energy). We define numerically the values nanoporous carbons have to show to satisfy mobile application requirements at pressures lower than 120 bar. Possible necessary modifications of the topology and chemical compositions of carbon nanostructures are proposed and discussed. We indicate that pore wall fragmentation (nano-size graphene scaffolds) is a partial solution only, and chemical modifications of the carbon pore walls are required. The positive effects (and their limits) of the carbon substitutions by B and Be atoms are described. The experimental ‘proof of concept’ of the proposed strategies is also presented. We show that boron substituted nanoporous carbons prepared by a simple arc-discharge technique show a hydrogen adsorption energy twice as high as their pure carbon analogs. These preliminary results justify the continuation of the joint experimental and numerical research effort in this field.
Published: 2021
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15. Jitter Aware Economic PDN Optimization with a Genetic Algorithm

Author: Zihao Wang, Hervé Delingette, Yin Sun, Zhifei Xu, Jun Fan, Chulsoon Hwang, Electromagnetic Compatibility Laboratory, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, E-Patient : Images, données & mOdèles pour la médeciNe numériquE (EPIONE), Inria Sophia Antipolis - Méditerranée (CRISAM), Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), This work was supported in part by the National Science Foundationunder Grant IIP-1916535 and in part by the French Government through the3IA Côte d’Azur Investments in the Future Project managed by the NationalResearch Agency (ANR) under Grant ANR-19-P3IA-0002., and ANR-15-IDEX-0001,UCA JEDI,Idex UCA JEDI(2015)
Subjects: Computer science, Decoupling capacitor, Jitter, 02 engineering and technology, Transfer function, law.invention, [SPI]Engineering Sciences [physics], law, Control theory, PDN, Genetic algorithm, 0202 electrical engineering, electronic engineering, information engineering, [INFO]Computer Science [cs], PSIJ, Electrical and Electronic Engineering, Radiation, Power integrity, 020206 networking & telecommunications, Function (mathematics), Condensed Matter Physics, Power (physics), Capacitor
Abstract: Corresponding authors: Zihao Wang; Chulsoon Hwang.; International audience; This paper proposes a jitter aware decoupling placement optimization method for capacitors that uses the genetic algorithm (GA). In addition, a novel method for defining the optimization target function in regard to power delivery network (PDN) optimization based on the GA-based tool is proposed. The proposed method can provide an optimum and economic solution for the number of decoupling capacitors to use in a power delivery network (PDN). In addition, by modifying the optimization target function with our proposed method, an optimum solution regarding both the number of decoupling capacitors and the power source induced jitter (PSIJ) can be obtained. The PSIJ analytical expressions are derived in conjunction with a resonant cavity model that includes the coordinates of the decoupling capacitors and the PSIJ transfer function. The GAbased optimization algorithm with the proposed target function is first applied to optimize the number of decoupling capacitors, and then, the PSIJ is taken into account. A comparison between these two cases is made, with the results proving the efficiency of our proposed method. Finally, the measured jitter from HSPICE simulation results is used to verify our optimization method, such that both the simulated results and analytically calculated results support the efficiency of our proposed optimization method.
Published: 2021

16. CF+ as a new tool to study PDRs

Author: Desrousseaux, Benjamin, Lique, François, R. Goicoechea, Javier, Quintas-Sánchez, Ernesto, Dawes, Richard, Institut de Physique de Rennes (IPR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS), Departamento de Astrofisica, Universidad Complutense de Madrid = Complutense University of Madrid [Madrid] (UCM), Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), and Desrousseaux, Benjamin
Subjects: [PHYS]Physics [physics], Quantum dynamics, [PHYS.ASTR] Physics [physics]/Astrophysics [astro-ph], Molecular physics, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], ComputingMilieux_MISCELLANEOUS, [PHYS] Physics [physics]
Abstract: National audience
Published: 2021

17. Collisional Excitation of CF+ by H2: Potential Energy Surface and Rotational Cross Sections

Author: Benjamin Desrousseaux, Ernesto Quintas-Sánchez, François Lique, Richard Dawes, Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Laboratoire Ondes et Milieux Complexes (LOMC), Centre National de la Recherche Scientifique (CNRS)-Université Le Havre Normandie (ULH), and Normandie Université (NU)-Normandie Université (NU)
Subjects: [PHYS]Physics [physics], 010304 chemical physics, Chemistry, Astrophysics::High Energy Astrophysical Phenomena, chemistry.chemical_element, Astrophysics::Cosmology and Extragalactic Astrophysics, 010402 general chemistry, 7. Clean energy, 01 natural sciences, 0104 chemical sciences, Interstellar medium, 13. Climate action, TRACER, 0103 physical sciences, Potential energy surface, Physics::Atomic and Molecular Clusters, Fluorine, Molecule, Physics::Chemical Physics, Physical and Theoretical Chemistry, Atomic physics, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], Collisional excitation, ComputingMilieux_MISCELLANEOUS, Astrophysics::Galaxy Astrophysics
Abstract: The CF+ molecule is considered one of the key species for the study of fluorine chemistry in the interstellar medium (ISM). Its recent detection, as well as its potential use as a tracer for atomic...
Published: 2019

18. Green nanotechnology—An innovative pathway towards biocompatible and medically relevant gold nanoparticles

Author: Velaphi C. Thipe, Alice Raphael Karikachery, Pınar Çakılkaya, Umer Farooq, Hussein H. Genedy, Norraseth Kaeokhamloed, Dieu-Hien Phan, Refaya Rezwan, Gözde Tezcan, Emilie Roger, Kattesh V. Katti, University of Missouri [Columbia] (Mizzou), University of Missouri System, Université d'Angers (UA), International Institute for nano and Molecular Medecine [Columbia] (NANOMED), University of Missouri System-University of Missouri System, Micro et Nanomédecines Translationnelles (MINT), Université d'Angers (UA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Roger, Emilie
Subjects: Nanomedicine, Green nanotechnology, [SPI.NANO] Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, Phytochemicals, Pharmaceutical Science, Therapy, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, Theranostics, Diagnostics, Imaging
Abstract: International audience; In this review, we focus on recent advances in green nanotechnology, providing details on reliable synthetic pathways towards biocompatible and medically relevant gold and radioactive gold nanoparticles. We cover a wide plethora of synthetic protocols that utilize green nanotechnology with in-depth understanding of what makes a green process green. In section 2, we provide full details on the intervention of green nanotechnology for the production of various functionalized gold nanoparticles (AuNPs). Section 3 focuses on various characterization tools to be used for the complete physicochemical, size and in vitro characterization of gold nanoparticles before translating them into potential in vivo applications. Section 4 focuses on the science and applications of gold nanoparticles in diagnostic imaging. Specifically, we have highlighted the importance of the chemistry and physics of gold nanoparticles for applications in a myriad of diagnostic imaging including X-ray contrast agents, in single photon emission computed tomography (SPECT) imaging, positron-emission tomography (PET) imaging, optical coherence tomography (OCT), fluorescence imaging, magnetic resonance imaging (MRI), in surface enhanced Raman spectroscopy (SERS), and in ultrasound (US) imaging. Section 5 discusses latest advances on gold nanoparticles in drug delivery, gold nanoparticles in photothermal therapy and radioactive gold nanoparticles in cancer therapy. In particular, we discuss green nanotechnological interventions on how the electron rich phytochemicals including epigallocatechin gallate (EGCG) from tea, mangiferin (MGF) from mango and allied phytochemicals can be utilized in their dual roles, as reducing agents as well as rendering tumor specificity due to their strong tumor cell receptor avidity-to produce tumor specific molecular imaging and therapy agents. We also discuss latest advances on the importance of gold nanoparticles in X-ray Therapy. Important aspects relating to systemic toxicity of gold nanoparticles and ways to mitigate toxicity issues for their effective implementation in biomedical sciences are also discussed in section 6. The topics covered are intended to answer questions including why we should use green processes and what is the role of nanomedicine in the domain of human health and hygiene. Most importantly, we provide critical analysis on the ubiquitous role of gold nanoparticles in nanomedicine.
Published: 2022

19. Spectral analysis of craters on (101955) Bennu

Author: M. A. Barucci, D. C. Reuter, M. Fulchignoni, Beth E. Clark, Dante S. Lauretta, Edward A. Cloutis, Victoria E. Hamilton, Daniella DellaGiustina, Pedro Hasselmann, X. D. Zou, Amy Simon, Frederic Merlin, A. Praet, David Trang, R. T. Daly, E. B. Bierhaus, Cateline Lantz, John Robert Brucato, Jian-Yang Li, Sonia Fornasier, J. D. P. Deshapriya, S. Ferrone, Giovanni Poggiali, Laboratoire d'études spatiales et d'instrumentation en astrophysique (LESIA (UMR_8109)), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), Lockheed Martin Space, Department of Physics, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, NASA Goddard Space Flight Center (GSFC), University of Winnipeg, Institut d'astrophysique spatiale (IAS), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Johns Hopkins University Applied Physics Laboratory [Laurel, MD] (APL), Hawaii Institute of Geophysics and Planetology (HIGP), University of Hawai‘i [Mānoa] (UHM), Lunar and Planetary Laboratory [Tucson] (LPL), and University of Arizona
Subjects: 010504 meteorology & atmospheric sciences, Astronomy and Astrophysics, Context (language use), Astrophysics, 01 natural sciences, Regolith, Spectral line, Impact crater, 13. Climate action, Space and Planetary Science, Asteroid, Absorption band, [SDU]Sciences of the Universe [physics], 0103 physical sciences, Spectral slope, Spectroscopy, 010303 astronomy & astrophysics, Geology, 0105 earth and related environmental sciences
Abstract: Using data acquired by the OSIRIS-REx (Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer) mission, we investigate spectral properties of craters on the near-Earth asteroid (101955) Bennu. We compare Bennu's craters with its global average by means of four spectral parameters: (a) minimum position of the band at 2.7 μm, (b) depth of the hydrated phyllosilicate absorption band at 2.7 μm, (c) normalized spectral slope from 0.55 to 2.0 μm, and (d) reflectance factor at 0.55 μm. We examine 45 craters using spectral data obtained under various observing conditions. For 20 craters, we find a shortward shift of the 2.7-μm band minimum relative to the global 2.7-μm band minimum, which we attribute to the presence of relatively fresh (less space-weathered) material excavated from the sub-surface by crater-forming impacts. For three craters, we find an anti-correlation between spectral slopes and reflectance factor for a series of spectra acquired during a specific scan, where we observe that spectra become redder and darker towards the center of the crater. We attribute this to the presence of fine-particulate regolith. Localized spectral heterogeneities are apparent inside a prominent equatorial crater on Bennu, which is one of the asteroid's oldest geological features. We propose that such local spectral heterogeneities could be used as a tracer of mass movement on Bennu. We show that younger craters are redder, brighter, and have deeper 2.7-μm bands. Comparing global average spectral values of Bennu and crater frequency distributions as a function of the chosen spectral parameters, we find that craters evolve to assume the global average spectral properties of Bennu. A positive correlation identified between the reflectance factor and 2.7-μm band depth suggests that brighter craters tend to be more hydrated. Finally, we put into context, the results from the Small Carry-on Impactor experiment by the Hayabusa2 spacecraft, which created an artificial crater on the near-Earth asteroid (162173) Ryugu.
Published: 2021

20. A GWAS in Latin Americans identifies novel face shape loci, implicating VPS13B and a Denisovan introgressed region in facial variation

Author: Tábita Hünemeier, Andres Ruiz-Linares, Samuel Canizales-Quinteros, Christel Thauvin-Robinet, Betty Bonfante, Juan Camilo Chacón-Duque, Laurence Duplomb, Charlotte Montillot, Sagnik Palmal, Javier Mendoza-Revilla, Justin Cotney, Laurence Faivre, Seth M. Weinberg, Victor Acuña-Alonzo, Emma Wentworth, Philip H. Jones, Claudia Jaramillo, Caroline Costedoat, Morgane Dubied, David J. Balding, Manfred Kayser, Pierre Faux, Francisco Rothhammer, Mirsha Sánchez-Quinto, Carla Gallo, Paola Everardo-Martínez, Macarena Fuentes-Guajardo, Evie Stergiakouli, Pirro G. Hysi, Ziyi Xiong, Giovanni Poletti, Ceferino Varón-González, Rodrigo Barquera, Maria Cátira Bortolini, Laurence J. Howe, Lauriane Poloni, Rolando González-José, Valeria Villegas, Malena Hurtado, Kaustubh Adhikari, William Arias, Vanessa Granja, Lavinia Schuler-Faccini, Virginia Ramallo, John R. Shaffer, Timothy C. Cox, Tim D. Spector, Gabriel Bedoya, Hugo Villamil-Ramírez, Caio Cesar Silva de Cerqueira, Fan Liu, Binnaz Yalcin, Jorge Gómez-Valdés, Nicolas Navarro, Anthropologie bio-culturelle, Droit, Ethique et Santé (ADES), Aix Marseille Université (AMU)-EFS ALPES MEDITERRANEE-Centre National de la Recherche Scientifique (CNRS), Biogéosciences [UMR 6282] (BGS), Université de Bourgogne (UB)-Centre National de la Recherche Scientifique (CNRS), École Pratique des Hautes Études (EPHE), Université Paris sciences et lettres (PSL), Universidad Peruana Cayetano Heredia (UPCH), Génétique Evolutive Humaine - Human Evolutionary Genetics, Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS), Equipe GAD (LNC - U1231), Lipides - Nutrition - Cancer [Dijon - U1231] (LNC), Université de Bourgogne (UB)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut Agro Dijon, Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Université de Bourgogne (UB)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut Agro Dijon, Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro), University of Connecticut Health Center [Farmington], Institut de Systématique, Evolution, Biodiversité (ISYEB ), Muséum national d'Histoire naturelle (MNHN)-École Pratique des Hautes Études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université des Antilles (UA), University College of London [London] (UCL), Erasmus University Medical Center [Rotterdam] (Erasmus MC), Universidad de Tarapaca, The Natural History Museum [London] (NHM), Universidad de Antioquia = University of Antioquia [Medellín, Colombia], National School of Anthropology and History [Mexico City, Mexico] (NSAH), Max Planck Institute for the Science of Human History (MPI-SHH), Max-Planck-Gesellschaft, Universidad Nacional Autónoma de México = National Autonomous University of Mexico (UNAM), Instituto Nacional de Medicina Genomica, Scientific Police of São Paulo State [Ourinhos, Brazil], Universidade de São Paulo = University of São Paulo (USP), Universidade Federal do Rio Grande do Sul [Porto Alegre] (UFRGS), Centro Nacional Patagónico (CENPAT), Beijing Genomics Institute [Shenzhen] (BGI), University of Chinese Academy of Sciences [Beijing] (UCAS), University of Pittsburgh (PITT), Pennsylvania Commonwealth System of Higher Education (PCSHE), University of Bristol [Bristol], King‘s College London, FHU TRANSLAD (CHU de Dijon), Centre Hospitalier Universitaire de Dijon - Hôpital François Mitterrand (CHU Dijon), University of Melbourne, University of Missouri [Kansas City] (UMKC), University of Missouri System, The Open University [Milton Keynes] (OU), Fudan University [Shanghai], Work leading to this publication was funded by grants from the National Natural Science Foundation of China (#31771393), the Scientific and Technology Committee of Shanghai Municipality (18490750300), the Ministry of Science and Technology of China (2020YFE0201600), the Shanghai Municipal Science and Technology Major Project (2017SHZDZX01) and the 111 Project (B13016), the Leverhulme Trust (F/07 134/DF), BBSRC (BB/I021213/1), the Excellence Initiative of Aix-Marseille University–A*MIDEX (a French 'Investissements d’Avenir' program), Universidad de Antioquia (CODI sostenibilidad de grupos 2013-2014 and MASO 2013-2014), Conselho Nacional de Desenvolvimento Científico e Tecnológico, Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul (Apoio a Núcleos de Excelência Program), Fundação de Aperfeiçoamento de Pessoal de Nível Superior, the National Institute of Dental and Craniofacial Research (R01-DE027023, U01-DE020078, R01-DE016148, and X01-HG007821), and a Santander Research and Scholarship Award. B.B. is supported by a doctoral scholarship from Ecole Doctorale 251 Aix-Marseille Université., ANR-11-IDEX-0001,Amidex,INITIATIVE D'EXCELLENCE AIX MARSEILLE UNIVERSITE(2011), Biogéosciences [UMR 6282] [Dijon] (BGS), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-AgroSup Dijon - Institut National Supérieur des Sciences Agronomiques, de l'Alimentation et de l'Environnement, École pratique des hautes études (EPHE), Laboratorios de Investigación y Desarrollo (LID), Unit of Human Evolutionary Genetics, Centre de génétique - Centre de référence des maladies rares, anomalies du développement et syndromes malformatifs (CHU de Dijon), Department of Genetics and Genome Sciences, University of Connecticut (UCONN), Muséum national d'Histoire naturelle (MNHN)-École pratique des hautes études (EPHE), Centre for Biodiversity and Environment Research, Department of Genetics, Evolution and Environment, Department of Genetic Identification, Departamento de Tecnología Médica, Division of Vertebrates and Anthropology, Genética Molecular (GENMOL), Molecular Genetics Laboratory, National School of Anthropology and History, Department of Archaeogenetics [Jena] (DAG), Max-Planck-Gesellschaft-Max-Planck-Gesellschaft, Forensic Science, Universidad Nacional Autónoma de México (UNAM), Unidad de Genomica de Poblaciones Aplicada a la Salud, Universidad Nacional Autónoma de México (UNAM)-Instituto Nacional de Medicina Genomica, Scientific Police of São Paulo State, Departamento de Genética e Biologia Evolutiva, Universidade de São Paulo (USP), Departamento de Genética, Universidade Federal do Rio Grande do Sul [Porto Alegre] (UFRGS)-Instituto de Biociencias, Instituto Patagónico de Ciencias Sociales y Humanas, Consejo Nacional de Investigaciones Científicas y Técnicas [Buenos Aires] (CONICET), Key Laboratory of Genomic and Precision Medicine [Beijing, China], Beijing Genomics Institute [Shenzhen] (BGI)-University of Chinese Academy of Sciences [Beijing] (UCAS), Center for Craniofacial and Dental Genetics, University of Pittsburgh School of Medicine, Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE), Department of Human Genetics, Department of Anthropology, Medical Research Council Integrative Epidemiology Unit, University of the West of England [Bristol] (UWE Bristol), School of Oral and Dental Sciences, Department of Twin Research & Genetic Epidemiology, King's College London, Facultad de Medicina & Instituto de Alta Investigacion, Universidad de Tarapaca-Universidade de Chile, Melbourne Integrative Genomics, School of Mathematics and Statistics, University of Melbourne-University of Melbourne, Department of Oral and Craniofacial Sciences, University of Missouri System-University of Missouri System, School of Mathematics and Statistics [Milton Keynes], Faculty of Science, Technology, Engineering and Mathematics [Milton Keynes], The Open University [Milton Keynes] (OU)-The Open University [Milton Keynes] (OU), State Key Laboratory of Genetics Engineering & MOE Key Laboratory of Contemporary Anthropology, Fudan University [Shanghai]-School of Life Sciences, Work leading to this publication was funded by grantsfrom the National Natural Science Foundation of China (#31771393), the Scientific andTechnology Committee of Shanghai Municipality (18490750300), the Ministry ofScience and Technology of China (2020YFE0201600), the Shanghai Municipal Scienceand Technology Major Project (2017SHZDZX01) and the 111 Project (B13016), theLeverhulme Trust (F/07 134/DF), BBSRC (BB/I021213/1), the Excellence Initiative ofAix-Marseille University–A*MIDEX (a French 'Investissements d’Avenir' program),Universidad de Antioquia (CODI sostenibilidad de grupos 2013-2014 and MASO 2013-2014), Conselho Nacional de Desenvolvimento Científico e Tecnológico,Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul (Apoio a Núcleos deExcelência Program), Fundação de Aperfeiçoamento de Pessoal de Nível Superior, theNational Institute of Dental and Craniofacial Research (R01-DE027023, U01-DE020078,R01-DE016148, and X01-HG007821), and a Santander Research and Scholarship Award.B.B. is supported by a doctoral scholarship from Ecole Doctorale 251 Aix-MarseilleUniversité., and Genetic Identification
Subjects: haplotype, Latin Americans, [SDV]Life Sciences [q-bio], [SHS.ANTHRO-BIO]Humanities and Social Sciences/Biological anthropology, Vesicular Transport Proteins, Genome-wide association study, Genome-wide association studies, Regulatory sequences, purl.org/becyt/ford/1 [https], Mice, 0302 clinical medicine, Native Americans, single nucleotide polymorphism, GWAS, 10. No inequality, Two-dimensional profiles, Research Articles, Mammals, 0303 health sciences, Multidisciplinary, biology, adult, article, SciAdv r-articles, Genomic regions, Hispanic or Latino, craniofacial development, VPS13B, GENÉTICA, Phenotype, American Indian, regulatory sequence, HUMAN POPULATION, Research Article, Morphology, Latin americans, Genotype, animal experiment, introgression, Introgression, Polymorphism, Single Nucleotide, Homo denisovan, 03 medical and health sciences, male, Animals, Humans, controlled study, human, Craniofacial, Facial feature, purl.org/becyt/ford/1.6 [https], Denisovan, Gene, mouse, 030304 developmental biology, [SDV.GEN]Life Sciences [q-bio]/Genetics, nonhuman, genome-wide association study, Haplotype, face, Human Genetics, Single nucleotide polymorphisms, biology.organism_classification, photography, thickness, purl.org/pe-repo/ocde/ford#3.01.02 [https], facies, DENOSIVAN HAPLOTYPE, Evolutionary biology, Anthropology, Face, 030217 neurology & neurosurgery, purl.org/pe-repo/ocde/ford#1.06.07 [https], Genome-Wide Association Study
Abstract: We carried out a genome-wide association study in Latin Americans and identified novel face morphology loci.., To characterize the genetic basis of facial features in Latin Americans, we performed a genome-wide association study (GWAS) of more than 6000 individuals using 59 landmark-based measurements from two-dimensional profile photographs and ~9,000,000 genotyped or imputed single-nucleotide polymorphisms. We detected significant association of 32 traits with at least 1 (and up to 6) of 32 different genomic regions, more than doubling the number of robustly associated face morphology loci reported until now (from 11 to 23). These GWAS hits are strongly enriched in regulatory sequences active specifically during craniofacial development. The associated region in 1p12 includes a tract of archaic adaptive introgression, with a Denisovan haplotype common in Native Americans affecting particularly lip thickness. Among the nine previously unidentified face morphology loci we identified is the VPS13B gene region, and we show that variants in this region also affect midfacial morphology in mice.
Published: 2021

21. Collisional excitation of interstellar PN by H 2 : New interaction potential and scattering calculations

Author: Sarantos Marinakis, François Lique, Ernesto Quintas-Sánchez, Benjamin Desrousseaux, Richard Dawes, Laboratoire Ondes et Milieux Complexes (LOMC), Centre National de la Recherche Scientifique (CNRS)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU), Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, Missouri University of Science and Technology (Missouri S&T), and University of Missouri System-University of Missouri System
Subjects: Physics, [PHYS]Physics [physics], 010304 chemical physics, Intermolecular force, Ab initio, General Physics and Astronomy, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Molecular physics, Spectral line, 0104 chemical sciences, symbols.namesake, Coupled cluster, 0103 physical sciences, Potential energy surface, Physics::Atomic and Molecular Clusters, symbols, Physics::Chemical Physics, Physical and Theoretical Chemistry, van der Waals force, Collisional excitation, Excitation, ComputingMilieux_MISCELLANEOUS
Abstract: Rotational excitation of interstellar PN molecules induced by collisions with H2 is investigated. We present the first ab initio four-dimensional potential energy surface (PES) for the PN–H2 van der Waals system. The PES was obtained using an explicitly correlated coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)-F12b]. The method of interpolating moving least squares was used to construct an analytical PES from these data. The equilibrium structure of the complex was found to be linear, with H2 aligned at the N end of the PN molecule, at an intermolecular separation of 4.2 A. The corresponding well-depth is 224.3 cm−1. The dissociation energies were found to be 40.19 cm−1 and 75.05 cm−1 for complexes of PN with ortho-H2 and para-H2, respectively. Integral cross sections for rotational excitation in PN–H2 collisions were calculated using the new PES and were found to be strongly dependent on the rotational level of the H2 molecule. These new collisional data will be crucial to improve the estimation of PN abundance in the interstellar medium from observational spectra.
Published: 2021

22. Smaller limbic structures are associated with greater immunosuppression in over 1000 HIV-infected adults across five continents: Findings from the ENIGMA-HIV Working Group

Author: Robert H. Paul, Jaroslaw Harezlak, Beau M. Ances, Hei Lam, Adam J. Woods, Joga Chaganti, Joshua Faskowitz, Cecilia M. Shikuma, Jasmina Boban, Xavier Pennec, Jodi M. Heaps-Woodruff, Thomas Ernst, Charles H. Hinkin, Andrew J. Levine, Beau K. Nakamoto, Ronald A. Cohen, Eric C. Porges, Neda Jahanshad, Bruce J. Brew, Jacqueline Hoare, Taylor Kuhn, Christine Lebrun-Frenay, Meng Law, Dan J. Stein, Paul M. Thompson, Lucette A. Cysique, Bradford A. Navia, Vikash Gupta, Talia M. Nir, Matteo Vassallo, Victor Valcour, Linda Chang, Lydiane Mondot, John A. Joska, April D. Thames, Jintanat Ananworanich, Jean-Paul Fouche, Kalpana J. Kallianpur, Christopher R.K. Ching, Keck School of Medicine [Los Angeles], University of Southern California (USC), University of Cape Town, Henry M. Jackson Foundation for the Advancement of Military Medicine (HJM), Washington University School of Medicine in St. Louis, Washington University in Saint Louis (WUSTL), University of Novi Sad, University of New South Wales [Sydney] (UNSW), University of Maryland School of Medicine, University of Maryland System, Neuroscience Research Australia (NeuRA), Indiana State University, Missouri Institute of Mental Health [St. Louis] (MIMH), University of Missouri [St. Louis], University of Missouri System-University of Missouri System, University of California [Los Angeles] (UCLA), University of California, University of Hawai'i [Honolulu] (UH), Monash University [Melbourne], Hôpital Pasteur [Nice] (CHU), Department of Neurology [UCLA], University of California-University of California-David Geffen School of Medicine [Los Angeles], University of California-University of California, Centre Hospitalier Universitaire de Nice (CHU Nice), Tufts University School of Medicine [Boston], Université Côte d'Azur (UCA), E-Patient : Images, données & mOdèles pour la médeciNe numériquE (EPIONE), Inria Sophia Antipolis - Méditerranée (CRISAM), Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), McKnight Brain Institute [Gainesville] (UF|MBI), University of Florida [Gainesville] (UF), University of California [San Francisco] (UCSF), Centre Hospitalier de Cannes, University of Missouri School of Medicine, University of Missouri System, University of California (UC), University of California (UC)-University of California (UC)-David Geffen School of Medicine [Los Angeles], University of California (UC)-University of California (UC), and University of California [San Francisco] (UC San Francisco)
Subjects: Cart, Oncology, 0303 health sciences, medicine.medical_specialty, business.industry, Putamen, medicine.medical_treatment, [SDV]Life Sciences [q-bio], Immunosuppression, Amygdala, 3. Good health, 03 medical and health sciences, 0302 clinical medicine, medicine.anatomical_structure, Neuroimaging, Internal medicine, Statistical significance, medicine, business, Viral load, Neurocognitive, 030217 neurology & neurosurgery, 030304 developmental biology
Abstract: BackgroundHuman immunodeficiency virus type-1 (HIV) infection can be controlled with combination antiretroviral therapy (cART), but neurocognitive impairment remains common even in chronic and treated HIV-infected (HIV+) cohorts. Identifying the neuroanatomical pathways associated with infection has the potential to delineate novel neuropathological processes underlying persisting deficits, yet individual neuroimaging studies have yielded inconsistent findings. The ENIGMA-HIV Working Group was established to harmonize data from diverse studies to identify the common effects of HIV-infection on brain structure.MethodsData were pooled from 12 independent neuroHIV studies from Africa, Asia, Australia, Europe, and North America. Volume estimates for eight subcortical brain regions were extracted from T1-weighted MRI from 1,044 HIV+ adults (aged 22-81 years; 72.4% on cART; 70.3% male; 41.6% with detectable viral load (dVL)), to identify associations with plasma markers reflecting current immunosuppression (CD4+ T-cell count) or dVL. Follow-up analyses stratified data by cART status and sex. Bonferroni correction was used to determine statistical significance.FindingsLower current CD4+ count was associated with smaller hippocampal (β= 20.3 mm3per 100 cells/mm3;p= 0.0001) and thalamic volumes (β= 29.3;p= 0.003); in the subset of participants not on cART, it was associated with smaller putamen volumes (β= 65.1;p= 0.0009). On average, a dVL was associated with smaller hippocampal (Cohen’sd= 0.24;p= 0.0003) and amygdala volumes (d= 0.18;p= 0.0058).InterpretationIn HIV+ individuals across five continents, smaller limbic volumes were consistently associated with current plasma markers. As we assessed cohorts with different inclusion/exclusion criteria and demographic distributions, these deficits may represent a generalizable brain-signature of HIV infection in the cART era. Our findings support the importance of achieving viral suppression and immune restoration for maintaining brain health.FundingThis work was supported, in part, by NIH grant U54 EB020403.Research in ContextEvidence before this studyHIV type-1 infection can be managed with antiretroviral therapy, however neurocognitive impairment persists even in treated HIV+ individuals. Given the challenges associated with standardized cognitive testing, there is a need to identify quantitative markers of central nervous system impairment. A number of neuroimaging studies have reported brain abnormalities in HIV-infected patients; however, prior studies investigating associations between CD4+ T-cell count or HIV viral load and subcortical brain volume report variable effect sizes and regional distributions of effects, limiting the generalizability of the conclusions drawn to date. We have conducted a literature search for reports in English language journals published until June 2019, using the following search terms: HIV AND subcortical AND neuroimaging AND brain AND viral load AND RNA AND CD4. After removing studies that were not applicable, there were 30 studies investigating CD4+ T-cell count and viral load associations with subcortical brain structure.Added value of the studyThe aim of the current study was to investigate structural brain associations with two biomarkers universally used to monitor immune function and treatment response, namely plasma RNA viral load and CD4+ T-cell counts. Prior analyses have been performed in smaller, heterogeneous cohorts, but by combining data across cohorts, we can identify consistent associations between brain volume and indicators of HIV infection across cohorts. The ENIGMA-HIV Working Group was established to identify common neurobiological signatures of the HIV-infected brain by harmonizing data analysis from HIV neuroimaging studies worldwide. The value of this dataset is that it is well-powered and representative of many HIV+ people living in the cART era.Implications of all the available evidenceOur results provide robust evidence that despite demographic and clinical heterogeneity among HIV-infected individuals, brain abnormalities are consistently linked to HIV viral load and immunosuppression. This supports the importance of achieving viral suppression and immune system restoration in maintaining brain health in people living with HIV. The vulnerability of limbic regions, found in this study, extends beyond the classically implicated regions of the basal ganglia; this suggests that these regions remain an important target of cART era HIV research, especially given their heightened vulnerability to age-associated atrophy and neurodegeneration.
Published: 2021

23. Association of Immunosuppression and Viral Load With Subcortical Brain Volume in an International Sample of People Living With HIV

Author: Dan J. Stein, Christopher R.K. Ching, Taylor Kuhn, Kalpana J. Kallianpur, Vikash Gupta, Paul M. Thompson, Joshua Faskowitz, Neda Jahanshad, Bradford A. Navia, Thomas Ernst, Xavier Pennec, Ronald A. Cohen, Cecilia M. Shikuma, Bruce J. Brew, Jean-Paul Fouche, Hei Y. Lam, Christine Lebrun-Frenay, Lauren E. Salminen, Jaroslaw Harezlak, Wesley Surento, Beau M. Ances, Lydiane Mondot, Eric C. Porges, Beau K. Nakamoto, Linda Chang, April D. Thames, Adam J. Woods, Matteo Vassallo, Talia M. Nir, John A. Joska, Jasmina Boban, Jodi M. Heaps-Woodruff, Charles H. Hinkin, Meng Law, Jintanat Ananworanich, Robert H. Paul, Lucette A. Cysique, Jacqueline Hoare, Joga Chaganti, Andrew J. Levine, Victor Valcour, Keck School of Medicine [Los Angeles], University of Southern California (USC), University of Cape Town, Henry M. Jackson Foundation for the Advancement of Military Medicine (HJM), University of Amsterdam [Amsterdam] (UvA), Washington University School of Medicine in St. Louis, Washington University in Saint Louis (WUSTL), University of Novi Sad, St. Vincent’s Clinical School [Sydney, Australia], UNSW Faculty of Medicine [Sydney], University of New South Wales [Sydney] (UNSW)-University of New South Wales [Sydney] (UNSW), University of Maryland School of Medicine, University of Maryland System, University of Hawai'i [Honolulu] (UH), University of New South Wales [Sydney] (UNSW), Indiana University [Bloomington], Indiana University System, Missouri Institute of Mental Health [St. Louis] (MIMH), University of Missouri [St. Louis], University of Missouri System-University of Missouri System, University of California [Los Angeles] (UCLA), University of California, Monash University [Melbourne], Hôpital Pasteur [Nice] (CHU), Université Côte d'Azur (UCA), Tufts University School of Medicine [Boston], E-Patient : Images, données & mOdèles pour la médeciNe numériquE (EPIONE), Inria Sophia Antipolis - Méditerranée (CRISAM), Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), McKnight Brain Institute [Gainesville] (UF|MBI), University of Florida [Gainesville] (UF), Southern California University of Health Sciences, University of California [San Francisco] (UCSF), Centre Hospitalier de Cannes, University of Missouri System, Global Health, University of California (UC), Southern California University of Health Sciences (SCU), and University of California [San Francisco] (UC San Francisco)
Subjects: Adult, Male, Cart, medicine.medical_specialty, Cross-sectional study, Population, HIV Infections, Young Adult, 03 medical and health sciences, 0302 clinical medicine, Internal medicine, Humans, Medicine, Young adult, education, Aged, Original Investigation, 030304 developmental biology, Aged, 80 and over, 0303 health sciences, education.field_of_study, business.industry, Research, Brain, General Medicine, Middle Aged, Viral Load, Magnetic Resonance Imaging, CD4 Lymphocyte Count, 3. Good health, Online Only, Cross-Sectional Studies, Infectious Diseases, Meta-analysis, Brain size, Female, business, Neurocognitive, Viral load, 030217 neurology & neurosurgery, [SDV.MHEP]Life Sciences [q-bio]/Human health and pathology
Abstract: Key Points Question Are HIV plasma markers that are universally used to monitor immune function and treatment response associated with subcortical brain volumes in clinically and demographically heterogeneous HIV-infected individuals? Findings In this cross-sectional study of 1203 HIV-infected adults, lower current CD4+ T-cell counts were associated with smaller hippocampal and thalamic volumes independent of treatment status, although in the subset of participants not receiving treatment, they were associated with smaller putamen volumes. Across all participants, detectable viral load was associated with smaller hippocampal volumes, but in the subset of participants receiving HIV treatment, detectable viral load was also associated with smaller amygdala volumes. Meaning In a heterogeneous population of HIV-infected individuals, volumes of structures in the limbic system were consistently associated with plasma markers., Importance Despite more widely accessible combination antiretroviral therapy (cART), HIV-1 infection remains a global public health challenge. Even in treated patients with chronic HIV infection, neurocognitive impairment often persists, affecting quality of life. Identifying the neuroanatomical pathways associated with infection in vivo may delineate the neuropathologic processes underlying these deficits. However, published neuroimaging findings from relatively small, heterogeneous cohorts are inconsistent, limiting the generalizability of the conclusions drawn to date. Objective To examine structural brain associations with the most commonly collected clinical assessments of HIV burden (CD4+ T-cell count and viral load), which are generalizable across demographically and clinically diverse HIV-infected individuals worldwide. Design, Setting, and Participants This cross-sectional study established the HIV Working Group within the Enhancing Neuro Imaging Genetics Through Meta Analysis (ENIGMA) consortium to pool and harmonize data from existing HIV neuroimaging studies. In total, data from 1295 HIV-positive adults were contributed from 13 studies across Africa, Asia, Australia, Europe, and North America. Regional and whole brain segmentations were extracted from data sets as contributing studies joined the consortium on a rolling basis from November 1, 2014, to December 31, 2019. Main Outcomes and Measures Volume estimates for 8 subcortical brain regions were extracted from T1-weighted magnetic resonance images to identify associations with blood plasma markers of current immunosuppression (CD4+ T-cell counts) or detectable plasma viral load (dVL) in HIV-positive participants. Post hoc sensitivity analyses stratified data by cART status. Results After quality assurance, data from 1203 HIV-positive individuals (mean [SD] age, 45.7 [11.5] years; 880 [73.2%] male; 897 [74.6%] taking cART) remained. Lower current CD4+ cell counts were associated with smaller hippocampal (mean [SE] β = 16.66 [4.72] mm3 per 100 cells/mm3; P, This cross-sectional study examines structural brain associations with CD4+ T-cell count and viral load in HIV-positive individuals taking and not taking combination antiretroviral therapy.
Published: 2021

24. Probing and Interpreting the Porosity and Tortuosity Evolution of Li-O 2 Cathodes on Discharge through a Combined Experimental and Theoretical Approach

Author: Pieter C. M. M. Magusin, Lauren E. Marbella, Clare P. Grey, Arnaud Demortière, Zeliang Su, Simon Engelke, Vincent De Andrade, Amangeldi Torayev, Céline Merlet, Alejandro A. Franco, Laboratoire réactivité et chimie des solides - UMR CNRS 7314 (LRCS), Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Advanced Lithium Energy Storage Systems - ALISTORE-ERI (ALISTORE-ERI), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry [Cambridge, UK], University of Cambridge [UK] (CAM), Réseau sur le stockage électrochimique de l'énergie (RS2E), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Aix Marseille Université (AMU)-Université de Pau et des Pays de l'Adour (UPPA)-Université de Nantes (UN)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Department of Chemical Engineering [Columbia], University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Argonne National Laboratory [Lemont] (ANL), Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Grey, Clare [0000-0001-5572-192X], Apollo - University of Cambridge Repository, Centre National de la Recherche Scientifique - CNRS (FRANCE), Collège de France (FRANCE), Columbia University (USA), Ecole Nationale Supérieure de Chimie de Paris - ENSCP (FRANCE), Ecole Nationale Supérieure de Chimie de Montpellier - ENSCM (FRANCE), Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE), Institut polytechnique de Grenoble (FRANCE), Sorbonne Université (FRANCE), Université Grenoble Alpes - UGA (FRANCE), University of Cambridge (UNITED KINGDOM), Université Toulouse III - Paul Sabatier - UT3 (FRANCE), Université de Nantes (FRANCE), Université de Picardie Jules Verne (FRANCE), ALISTORE-ERI (FRANCE), Université de Pau et des Pays de l'Adour - UPPA (FRANCE), Université de Haute Alsace - UHA (FRANCE), Université de Montpellier (FRANCE), Réseau sur le Stockage Electrochimique de l'Energie - RS2E (Amiens, France), Argonne National Laboratory (Argonne, USA), Apollo-University Of Cambridge Repository, Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Nantes (UN)-Aix Marseille Université (AMU)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), and Université de Toulouse (UT)
Subjects: Energie électrique, Materials science, Matériaux, 02 engineering and technology, Electrolyte, 010402 general chemistry, 01 natural sciences, 7. Clean energy, Tortuosity, Article, Physical and Theoretical Chemistry, Diffusion (business), Porosity, 021001 nanoscience & nanotechnology, Li-O2 Cathodes, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Energy, Knudsen diffusion, Chemical engineering, Particle, 0210 nano-technology, Pulsed field gradient, Porous medium
Abstract: International audience; Li-O2 batteries offer a high theoretical discharge capacity due to the formation of light discharged species such as Li2O2 , which fill the porous positive electrode. However, in practice, it is challenging to reach the theoretical capacity and completely utilize the full electrode pore volume during discharge. With the formation of discharge products, the porous medium evolves, and the porosity and tortuosity factor of the positive electrode are altered through shrinkage and clogging of pores. A pore shrinks as solid discharge products accumulate, the pore clogging when it is filled (or when access is blocked). In this study, we investigate the structural evolution of the positive electrode through a combination of experimental and computational techniques. Pulsed field gradient nuclear magnetic resonance results show that the electrode tortuosity factor changes much faster than suggested by the Bruggeman relation (an equation that empirically links the tortuosity factor to the porosity) and that the electrolyte solvent affects the tortuosity factor evolution. The latter is ascribed to the different abilities of solvents to dissolve reaction intermediates, which leads to different discharge product particle sizes: on discharging using 0.5M LiTFSI in dimethoxyethane, the tortuosity factor increases much faster than for discharging in 0.5M LiTFSI in tetraglyme. The correlation between a discharge product size and tortuosity factor is studied using a pore network model, which shows that larger discharge products generate more pore clogging. The Knudsen diffusion effect, where collisions of diffusing molecules with pore walls reduce the effective diffusion coefficients, is investigated using a kinetic Monte Carlo model and is found to have an insignificant impact on the effective diffusion coefficient for molecules in pores with diameters above 5 nm, i.e., most of the pores present in the materials investigated here. As a consequence, pore clogging is thought to be the main origin of tortuosity factor evolution.
Published: 2021
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25. CF+excitation in the interstellar medium

Author: Ernesto Quintas-Sánchez, Javier R. Goicoechea, François Lique, Richard Dawes, Benjamin Desrousseaux, Institut Universitaire de France, Centre National de la Recherche Scientifique (France), Centre National D'Etudes Spatiales (France), Agencia Estatal de Investigación (España), Department of Energy (US), Laboratoire Ondes et Milieux Complexes (LOMC), Centre National de la Recherche Scientifique (CNRS)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, AYA2017-85111-P, MICIU, DE-SC0019740, Department of Energy Office of Science, Office of Basic Energy Sciences, Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure - Paris (ENS-PSL), Institut de Physique de Rennes (IPR), Université de Rennes 1 (UR1), and Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Thermodynamic equilibrium, Interstellar cloud, FOS: Physical sciences, Astrophysics, 7. Clean energy, 01 natural sciences, Scattering, Ionization, 0103 physical sciences, Radiative transfer, Astrophysics::Solar and Stellar Astrophysics, Masers, Emission spectrum, 010303 astronomy & astrophysics, Astrophysics::Galaxy Astrophysics, ISM: general, Physics, 010304 chemical physics, general [ISM], Molecular data, Molecular cloud, Photodissociation, Astronomy and Astrophysics, Astrophysics - Astrophysics of Galaxies, Interstellar medium, 13. Climate action, Space and Planetary Science, Astrophysics of Galaxies (astro-ph.GA), Atomic physics, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph]
Abstract: 6 pags., 5 figs., 1 tab., The detection of CF+ in interstellar clouds potentially allows astronomers to infer the elemental fluorine abundance and the ionization fraction in ultraviolet-illuminated molecular gas. Because local thermodynamic equilibrium (LTE) conditions are hardly fulfilled in the interstellar medium (ISM), the accurate determination of the CF+ abundance requires one to model its non-LTE excitation via both radiative and collisional processes. Here, we report quantum calculations of rate coefficients for the rotational excitation of CF+ in collisions with para- and ortho-H2 (for temperatures up to 150 K). As an application, we present non-LTE excitation models that reveal population inversion in physical conditions typical of ISM photodissociation regions (PDRs). We successfully applied these models to fit the CF+ emission lines previously observed toward the Orion Bar and Horsehead PDRs. The radiative transfer models achieved with these new rate coefficients allow the use of CF+ as a powerful probe to study molecular clouds exposed to strong stellar radiation fields., F.L. acknowledges financial support from the Institut Universitaire de France. We acknowledge the Programme National Physique et Chimie du Milieu Interstellaire (PCMI) of CNRS/INSU with INC/INP co-funded by CEA and CNES. This work was granted access to the Occigen HPC resources of CINES under the allocation 2019 [A0070411036] made by GENCI. J.R.G. thanks the Spanish MICIU for funding support under grants AYA2017-85111-P and PID2019-106110GB-I00. R.D. is supported by the US Department of Energy Office of Science, Office of Basic Energy Sciences (Award DE-SC0019740).
Published: 2020

26. SHREC 2020: Classification in cryo-electron tomograms

Author: Remco C. Veltkamp, Min Xu, Nguyen P. Nguyen, Xuefeng Cui, Filiz Bunyak, Yu Hao, Xiangrui Zeng, Gijs van der Schot, Tommi A. White, Fa Zhang, Ilja Gubins, Xiao Wang, Daisuke Kihara, Marten L. Chaillet, Friedrich Förster, Xiaohua Wan, Emmanuel Moebel, Department of Information and Computing Sciences [Utrecht], Utrecht University [Utrecht], Department of Chemistry [Utrecht], CAS Institute of Computing Technology (ICT), Chinese Academy of Sciences [Beijing] (CAS), School of Computer Science and Technology [Jinan], Shandong University, Space-timE RePresentation, Imaging and cellular dynamics of molecular COmplexes (SERPICO), Inria Rennes – Bretagne Atlantique, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), Department of Computer Science [Purdue], Purdue University [West Lafayette], Computational Biology Department [Pittsburgh], Carnegie Mellon University [Pittsburgh] (CMU), Department of Computer Science Electrical Engineering [Kansas City], University of Missouri [Kansas City] (UMKC), University of Missouri System-University of Missouri System, University of Missouri [St. Louis], and University of Missouri System
Subjects: Artificial neural network, business.industry, Computer science, Template matching, Resolution (electron density), General Engineering, 020207 software engineering, Pattern recognition, Context (language use), 02 engineering and technology, Function (mathematics), Computer Graphics and Computer-Aided Design, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], Human-Computer Interaction, [INFO.INFO-TI]Computer Science [cs]/Image Processing [eess.IV], 0202 electrical engineering, electronic engineering, information engineering, Benchmark (computing), 020201 artificial intelligence & image processing, Artificial intelligence, Tomography, [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM], Focus (optics), business, [PHYS.PHYS.PHYS-DATA-AN]Physics [physics]/Physics [physics]/Data Analysis, Statistics and Probability [physics.data-an]
Abstract: International audience; Cryo-electron tomography (cryo-ET) is an imaging technique that allows us to three-dimensionally visualize both the structural details of macro-molecular assemblies under near-native conditions and its cellular context. Electrons strongly interact with biological samples, limiting electron dose. The latter limits the signal-to-noise ratio and hence resolution of an individual tomogram to about 50 (5 nm). Biological molecules can be obtained by averaging volumes, each depicting copies of the molecule, allowing for resolutions beyond 4 (0.4 nm). To this end, the ability to localize and classify components is crucial, but challenging due to the low signal-to-noise ratio. Computational innovation is key to mine biological information from cryo-electron tomography.To promote such innovation, we provide a novel simulated dataset to benchmark different methods of localization and classification of biological macromolecules in cryo-electron tomograms. Our publicly available dataset contains ten tomographic reconstructions of simulated cell-like volumes. Each volume contains twelve different types of complexes, varying in size, function and structure.In this paper, we have evaluated seven different methods of finding and classifying proteins. Six research groups present results obtained with learning-based methods and trained on the simulated dataset, as well as a baseline template matching, a traditional method widely used in cryo-ET research. We find that method performance correlates with particle size, especially noticeable for template matching which performance degrades rapidly as the size decreases. We learn that neural networks can achieve significantly better localization and classification performance, in particular convolutional networks with focus on high-resolution details such as those based on U-Net architecture.
Published: 2020

27. Limited Cross-Protection Provided by Prior Infection Contributes to High Prevalence of Influenza D Viruses in Cattle

Author: Wenjun Ma, Laura Eckard, Amelia R. Woolums, Justine Oliva, Xiaojian Zhang, Richard J. Webby, Xiu-Feng Wan, Taisuke Horimoto, Adam Rubrum, Mariette F. Ducatez, William B. Epperson, Lucas Ferguson, Adrien Lion, Gilles Meyer, Shin Murakami, University of Missouri School of Medicine, University of Missouri System, Department of Electrical and Computer Engineering (Mississipi State, USA), Mississippi State University [Mississippi], Division of Biological Sciences and Bond Life Sciences Center, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Informatics Institute [Columbia], Department of Basic Sciences, College of Veterinary Medicine and Institute for Genomics, Biocomputing and Biotechnology, Interactions hôtes-agents pathogènes [Toulouse] (IHAP), Ecole Nationale Vétérinaire de Toulouse (ENVT), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), St Jude Children's Research Hospital, College of Veterinary Medicine, Graduate School of Agricultural and Life Sciences [UTokyo] (GSALS), The University of Tokyo (UTokyo), Kansas State University, This study was supported by NIH NIAID grant 1R15AI107702A-01 and by the Agence Nationale pour la Recherche (ANR), project ANR-15-CE35-0005., and ANR-15-CE35-0005,FLUD,Eco-épidémiologie de virus influenza D : évaluation du risque d'émergence(2015)
Subjects: preexisiting immunity, Cross Protection, genotype, [SDV]Life Sciences [q-bio], Reassortment, Antibodies, Viral, Virus Replication, Serology, Mice, Mississippi, Seroepidemiologic Studies, Genotype, Phylogeny, 2. Zero hunger, 0303 health sciences, protection, 3. Good health, natural history, Epidemiological Monitoring, antigenic cartography, Reassortant Viruses, humoral response, Farms, Immunology, Genome, Viral, Biology, Microbiology, Virus, Antigenic drift, 03 medical and health sciences, Hospitals, Animal, Orthomyxoviridae Infections, Virology, evolution, Animals, Natural reservoir, influenza D virus, Panzootic, 030304 developmental biology, antigenic drift, 030306 microbiology, Genetic Variation, biology.organism_classification, Immunity, Innate, Molecular Typing, cattle, Insect Science, Pathogenesis and Immunity, Thogotovirus
Abstract: International audience; Since its detection in swine, influenza D virus (IDV) has been shown to be present in multiple animal hosts, and bovines have been identified as its natural reservoir. However, it remains unclear how IDVs emerge, evolve, spread, and maintain in bovine populations. Through multiple years of virological and serological surveillance in a single order-buyer cattle facility in Mississippi, we showed consistently high seroprevalence of IDVs in cattle and recovered a total of 32 IDV isolates from both healthy and sick animals, including those with antibodies against IDV. Genomic analyses of these isolates along with those isolated from other areas showed that active genetic reassortment occurred in IDV and that five reassortants were identified in the Mississippian facility. Two antigenic groups were identified through antigenic cartography analyses for these 32 isolates and representative IDVs from other areas. Remarkably, existing antibodies could not protect cattle from experimental reinfection with IDV. Additional phenotypic analyses demonstrated variations in growth dynamics and pathogenesis in mice between viruses independent of genomic constellation. In summary, this study suggests that, in addition to epidemiological factors, the ineffectiveness of preexisting immunity and cocirculation of a diverse viral genetic pool could facilitate its high prevalence in animal populations.IMPORTANCE Influenza D viruses (IDVs) are panzootic in multiple animal hosts, but the underlying mechanism is unclear. Through multiple years of surveillance in the same order-buyer cattle facility, 32 IDV isolates were recovered from both healthy and sick animals, including those with evident antibodies against IDV. Active reassortment occurred in the cattle within this facility and in those across other areas, and multiple reassortants cocirculated in animals. These isolates are shown with a large extent of phenotypic diversity in replication efficiency and pathogenesis but little in antigenic properties. Animal experiments demonstrated that existing antibodies could not protect cattle from experimental reinfection with IDV. This study suggests that, in addition to epidemiological factors, limited protection from preex isting immunity against IDVs in cattle herds and cocirculation of a diverse viral genetic pool likely facilitate the high prevalence of IDVs in animal populations.
Published: 2020

28. Spatial and seasonal variation in the prevalence of Anaplasma marginale among beef cattle in previously flooded regions of Thailand

Author: Saetiewa, Nantiya, Simking, Pacharathon, Saengow, Sinsamuth, Morand, Serge, Desquesnes, Marc, Stich, Roger W, Jittapalapong, Sathaporn, Kasetsart University - KU (THAILAND), Kasetsart University (KU), Rajamangala University of Technology, Animal, Santé, Territoires, Risques et Ecosystèmes (UMR ASTRE), Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Institut des Sciences de l'Evolution de Montpellier (UMR ISEM), École pratique des hautes études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Montpellier (UM)-Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Centre National de la Recherche Scientifique (CNRS)-Institut de recherche pour le développement [IRD] : UR226, Interactions hôtes-vecteurs-parasites-environnement dans les maladies tropicales négligées dues aux trypanosomatides (UMR INTERTRYP), Université de Bordeaux (UB)-Institut de Recherche pour le Développement (IRD)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad), Department of Veterinary Pathobiology (University of Missouri), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-École Pratique des Hautes Études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Montpellier (UM)-Institut de recherche pour le développement [IRD] : UR226-Centre National de la Recherche Scientifique (CNRS), Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut de Recherche pour le Développement (IRD)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Université de Bordeaux (UB), Département Systèmes Biologiques (Cirad-BIOS), Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad), and Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-École pratique des hautes études (EPHE)
Subjects: 2. Zero hunger, Anaplasma marginale, PCR, [SDV.BA.MVSA]Life Sciences [q-bio]/Animal biology/Veterinary medicine and animal Health, 13. Climate action, Epidemiology, Flooding, [SDV]Life Sciences [q-bio], Anaplasma marginale, Epidemiology, Flooding, PCR, Seasonality, Seasonality, General Agricultural and Biological Sciences
Abstract: International audience; Anaplasma marginale is the primary etiologic agent of bovine anaplasmosis, an important vector-borne disease among livestock worldwide including Thailand. The objective of this study was to measure the seasonal effect on A. marginale distribution among cattle in northern (Nan), central (Nakhon Sawan) and southern (Ayutthaya) parts of the Chao Phraya river basin in Thailand, which was devastated by flooding in 2011. Bovine blood samples were randomly collected during dry (November-December 2012; n=241) and rainy (May-June 2013; n=328) seasons. Both microscopy and molecular assays were employed to identify infected samples. Generalized Linear Mixed Models (GLMMs) were used to test putative risk factors for association of A. marginale infection with sampling location, herd size, age, sex and season. The overall prevalence of A. marginale was 14.9% ± 5% (36/241) during the dry season and 23.2% ± 5% (76/328) during the rainy season. Nakhon Sawan had a high and stable prevalence (approximately 30%), while Nan and Ayutthaya had increased prevalence in the rainy season (20 and 23.2%, respectively) compared with the dry season (2.9 and 7.8%, respectively). Prevalence of 25.7 to 29.8% was observed among 80% of large herds sampled, while 20 (dry season) to 63% (rainy season) of the animals were infected among 23% of the small herds. The GLMM analysis revealed the importance of sampling location, herd size, season and the interaction between sampling location and season, which have key roles in A. marginale infection of cattle.
Published: 2020

29. Impact of lithium and potassium cations on the Mössbauer spectral and electrical properties of two mixed-valence iron(II/III) phosphites

Author: Idoia Ruiz de Larramendi, Fernande Grandjean, Gary J. Long, Teófilo Rojo, U-Chan Chung, Edurne S. Larrea, María I. Arriortua, R. Evrard, Department of Chemistry, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Département de Physique (CESAM/Q-MAT, SPIN), Université de Liège, Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Facultad de Ciencia y Tecnologia, and Universidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne] (UPV/EHU)
Subjects: Materials science, Valence (chemistry), General Chemical Engineering, Potassium, chemistry.chemical_element, 02 engineering and technology, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, chemistry, Mössbauer spectroscopy, Materials Chemistry, Physical chemistry, Spectral analysis, 0210 nano-technology
Abstract: International audience; Based on the combined corrected chemical analysis, the single-crystal X-ray structural results, and the revised Mössbauer spectral analysis, the best formulation of Li1.4(1)[Fe4.4(1)IIFe0.6(1)III(HPO3)6]·1.47(3) H2O, 1b, has been obtained; also, from a revised Mössbauer spectral analysis, a revised formulation of K0.95(5)[Fe3.95(5)IIFe1.05(5)III(HPO3)6]·0.5 H2O, 2m, has been obtained. The revised analysis of the room-temperature Mössbauer spectral parameters for both compounds is consistent with their crystallographic structures and the different nature and occupancies of the Li+ and K+ crystallographic sites. From a detailed analysis of the impedance spectroscopy measurements of Li1.43[Fe4.43IIFe0.57III(HPO3)6]·1.5 H2O, 1, between 123 and 189 °C, two processes involving the electric charge response to the ac electric field have been identified. An activation energy for the charge transfer in 1 of 0.91(2) eV or 7340(160) cm–1 has been obtained; the charge transfer may involve a correlated hopping of the Li+ ion and an electron between the iron(II) and iron(III) ions.
Published: 2020

30. Early Cretaceous subsidence of the Naturaliste Plateau defined by a new record of volcaniclastic-rich sequence at IODP Site U1513

Author: Thomas R. Waller, Yongxiang Li, Yongmi Kim, Erik Wolfgring, Irina Borissova, Brian T. Huber, Maria Luisa G. Tejada, Laurent Riquier, Maria Rose Petrizzo, Eun Lee, Kenneth G. MacLeod, Seung Soo Chun, Carl Richter, Bernhard Schnetger, Hans-Jürgen Brumsack, Mathieu Martinez, Dennis L. Harry, A Maritati, Carmine C. Wainman, Chonnam National University [Gwangju], University of Vienna [Vienna], Japan Agency for Marine-Earth Science and Technology (JAMSTEC), Colorado State University [Fort Collins] (CSU), University of Adelaide, Carl Von Ossietzky Universität Oldenburg, University of Tasmania [Hobart, Australia] (UTAS), Géosciences Rennes (GR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire des Sciences de l'Univers de Rennes (OSUR)-Centre National de la Recherche Scientifique (CNRS), University of Louisiana, Nanjing University (NJU), Department of Geological Sciences, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Smithonian Institution, Geoscience Australia, Commonwealth Scientific and Industrial Research Organisation [Canberra] (CSIRO), Università degli Studi di Milano [Milano] (UNIMI), National Museum of Natural History, Smithsonian Institution, Korea University of Science and Technology, Ministry of Oceans and Fisheries, 2017H1D3A1A01054745, National Research Foundation of Korea, 70GG00939, United States Science Support Program, LE160100067, Australian Respiratory Council, Ministry of Science and ICT, Carl Von Ossietzky Universität Oldenburg = Carl von Ossietzky University of Oldenburg (OFFIS), Université de Rennes (UR)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire des Sciences de l'Univers de Rennes (OSUR), Université de Rennes (UR)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 2 (UR2)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Rennes 2 (UR2)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU), Paléoenvironnemements Paléoclimats, Bassins (ISTEP-PPB), Institut des Sciences de la Terre de Paris (iSTeP), Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Milano = University of Milan (UNIMI)
Subjects: geography, Plateau, geography.geographical_feature_category, 010504 meteorology & atmospheric sciences, Aptian, East Gondwana breakup, [SDU.STU.GP]Sciences of the Universe [physics]/Earth Sciences/Geophysics [physics.geo-ph], Volcaniclastic-rich sequence, Geology, Subsidence, 010502 geochemistry & geophysics, Naturaliste Plateau, 01 natural sciences, Cretaceous, Mantle plume, Thermal subsidence, Sedimentary depositional environment, Gondwana, Paleontology, [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry, [SDU.STU.ST]Sciences of the Universe [physics]/Earth Sciences/Stratigraphy, IODP Site U1513, 0105 earth and related environmental sciences
Abstract: International audience; The Naturaliste Plateau is a submarine continental ribbon rifted from the southwest Australian margin during the Early Cretaceous breakup of East Gondwana. It occupied a key position near the juncture of Greater India and the boundary between Australia and Antarctica. However, details of the Early Cretaceous evolution of the plateau are not well known because of limited data. Drilling at Site U1513 during IODP Expedition 369 recovered the first complete Lower Cretaceous succession on the eastern Naturaliste Plateau. The succession includes syn-rift volcanic rocks, Hauterivian to early Aptian volcaniclastic-rich sedimentary rocks, and Albian claystone strata. The 235-m thick volcaniclastic-rich sequence represents the missing post-breakup record in the southwest Australian rifted margin. It spans the transition from syn- to post-rift phase during the final stages of breakup between Greater India and Australia-Antarctica. We report the lithological, petrophysical, geochemical, paleontological, and paleomagnetic characteristics of the sequence, and then synthesize the results to define the Early Cretaceous depositional environment and subsidence history of the Naturaliste Plateau. From the early Hauterivian, weathered volcanic products were eroded and re-deposited locally as a volcaniclastic-rich sequence, with a major contribution from the southern Naturaliste Plateau. The depositional environment evolved from a shelf to upper bathyal condition during the Hauterivian through early Barremian with a decreasing sedimentation rate. This period is defined as a late syn-rift subsidence phase by NW-SE trending extension. After the final breakup with Greater India, the plateau remained at upper bathyal depths with little deposition until the early Aptian. Mid–lower bathyal depths inferred from the Albian claystone strata suggest that the post-rift thermal subsidence commenced during the late Aptian. This two-phase post-rift subsidence reflects the proximity or high temperature of mantle plume, possibly the Kerguelen plume, and its westward migration relative to the southwest Australian rifted margin.
Published: 2020

31. Self-Assembled Two-Dimensional Nanoporous Crystals as MolecularSieves: Molecular Dynamics Studies of 1,3,5-Tristyrilbenzene‑CnSuperstructures

Author: Carlos Wexler, Bogdan Kuchta, Fabrice Charra, Michael W. Roth, Alexander St. John, Lucyna Firlej, Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Department of Physics, University of Northern Iowa, Cedar Falls, Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Department of Physics and Astronomy [Columbia], University of Missouri [Columbia], Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), and CEA Paris Saclay
Subjects: Materials science, 010304 chemical physics, Nanoporous, General Chemical Engineering, General Chemistry, Library and Information Sciences, 01 natural sciences, Coronene, 0104 chemical sciences, Computer Science Applications, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], 010404 medicinal & biomolecular chemistry, chemistry.chemical_compound, Crystallography, Molecular dynamics, Hexabenzocoronene, chemistry, Intramolecular force, 0103 physical sciences, Monolayer, Alkoxy group, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Molecule
Abstract: International audience; Due to their unique geometry complex, self-assembled nanoporous 2D molecular crystals offer a broad landscape ofpotential applications, ranging from adsorption and catalysis to optoelectronics, substrate processes, and future nanomachineapplications. Here we report and discuss the results of extensive all-atom Molecular Dynamics (MD) investigations of self-assembledorganic monolayers (SAOM) of interdigitated 1,3,5-tristyrilbenzene (TSB) molecules terminated by alkoxy peripheral chains Cncontaining n carbon atoms (TSB3,5-Cn) deposited onto highly ordered pyrolytic graphite (HOPG). In vacuo structural andelectronic properties of the TSB3,5-Cn molecules were initially determined using ab initio second order Møller−Plesset (MP2)calculations. The MD simulations were then used to analyze the behavior of the self-assembled superlattices, including relaxed latticegeometry (in good agreement with experimental results) and stability at ambient temperatures. We show that the intermoleculardisordering of the TSB3,5-Cn monolayers arises from competition between decreased rigidity of the alkoxy chains (loss ofintramolecular order) and increased stabilization with increasing chain length (afforded by interdigitation). We show that theinclusion of guest organic molecules (e.g., benzene, pyrene, coronene, hexabenzocoronene) into the nanopores (voids formed byinterdigitated alkoxy chains) of the TSB3,5-Cn superlattices stabilizes the superstructure, and we highlight the importance of alkoxychain mobility and available pore space in the dynamics of the systems and their potential application in selective adsorption.
Published: 2020

32. CFTR:New insights into structure and function and implications for modulation by small molecules

Author: Kleizen, Bertrand, Hunt, John F., Callebaut, Isabelle, Hwang, Tzyh Chang, Sermet-Gaudelus, Isabelle, Hafkemeyer, Sylvia, Sheppard, David N., Sub Cellular Protein Chemistry, Cellular Protein Chemistry, HAL-SU, Gestionnaire, Utrecht University [Utrecht], Columbia University [New York], Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Missouri Research Reactor [Columbia] (MURR), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Institut Necker Enfants-Malades (INEM - UM 111 (UMR 8253 / U1151)), Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Mukoviszidose Institut, University of Bristol [Bristol], Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), Sub Cellular Protein Chemistry, and Cellular Protein Chemistry
Subjects: 0301 basic medicine, Pulmonary and Respiratory Medicine, congenital, hereditary, and neonatal diseases and abnormalities, Cystic Fibrosis Transmembrane Conductance Regulator, ATP-binding cassette transporter, Bioinformatics, Pediatrics, Cystic fibrosis, Clinical drugs, cystic fibrosis, 03 medical and health sciences, 0302 clinical medicine, clinical drugs, medicine, Humans, ABC-transporter, membrane protein, Pediatrics, Perinatology, and Child Health, Molecular Targeted Therapy, Functional studies, therapy, [SDV.MHEP] Life Sciences [q-bio]/Human health and pathology, biology, business.industry, medicine.disease, Into-structure, mutations, Perinatology, Small molecule, Cystic fibrosis transmembrane conductance regulator, 3. Good health, and Child Health, Treatment Outcome, 030104 developmental biology, 030228 respiratory system, Structural biology, Membrane protein, Mutation, Pediatrics, Perinatology and Child Health, biology.protein, Therapy, business, Ion Channel Gating, F508del, Mutations, [SDV.MHEP]Life Sciences [q-bio]/Human health and pathology, Function (biology)
Abstract: International audience; Structural biology and functional studies are a powerful combination to elucidate fundamental knowledge about the cystic fibrosis transmembrane conductance regulator (CFTR). Here, we discuss the latest findings, including how clinically-approved drugs restore function to mutant CFTR, leading to better clinical outcomes for people with cystic fibrosis (CF). Despite the prospect of regulatory approval of a CFTR-targeting therapy for most CF mutations, strenuous efforts are still needed to fully comprehend CFTR structure-and-function for the development of better drugs to enable people with CF to live full and active lives.
Published: 2020

33. Rotationally inelastic scattering of O3–Ar: state-to-state rates with the multiconfigurational time dependent Hartree method

Author: Cheikh T. Bop, François Lique, Steve Alexandre Ndengué, Richard Dawes, Ernesto Quintas-Sánchez, Sangeeta Sur, Missouri University of Science and Technology (Missouri S&T), University of Missouri System, University of Rwanda, Laboratoire Ondes et Milieux Complexes (LOMC), Centre National de la Recherche Scientifique (CNRS)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU), Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, and University of Missouri System-University of Missouri System
Subjects: [PHYS]Physics [physics], Physics, [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], 010304 chemical physics, General Physics and Astronomy, Hartree, Rotational–vibrational spectroscopy, Reduced mass, Inelastic scattering, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, 13. Climate action, Excited state, 0103 physical sciences, Potential energy surface, Ozone layer, [CHIM]Chemical Sciences, Isotopologue, Physical and Theoretical Chemistry, ComputingMilieux_MISCELLANEOUS
Abstract: International audience; The Chapman cycle, proposed in 1930, describes the various steps in the ongoing formation and destruction of stratospheric ozone. A key step in the formation process is the stabilization of metastable ozone molecules through collisions with a third body, usually an inert collider such as N 2. The ''ozone isotopic anomaly'' refers to the observation of larger-than-expected atmospheric concentrations for certain ozone isotopologues. Previous studies point to the formation steps as the origin of this effect. A possibly key aspect of the ozone formation dynamics is that of the relative efficiencies of the collisional cooling of different isotopologues. Although the substitution of low-abundance 18 O for 16 O in O 3 molecules corresponds to a relatively small net change in mass, related to this are some subtleties due to symmetry-breaking and a resulting more than doubling of the density of allowed states governed by nuclear-spin statistics for bosons. Recently, a highly accurate 3D potential energy surface (PES) describing O 3-Ar interactions has been constructed and used to benchmark the low-lying rovibrational states of the complex. Here, using this new PES, we have studied the collisional energy-transfer dynamics using the MultiConfiguration Time Dependent Hartree method. A study of the rotationally inelastic scattering was performed for the parent 16 O 16 O 16 OAr system and compared with that of the 16 O 16 O 18 OAr isotopologue. The state-to-state cross-sections and rates from the 0 0,0 initial state to low lying excited states are reported. Analysis of these results yields insight into the interplay between small changes in the rotational constants of O 3 and the reduced mass of the O 3-Ar collision system, combined with that of the symmetry-breaking and introduction of a new denser manifold of allowed states.
Published: 2020

34. Antiferromagnetic coupling in copper(II)porphyrin dimers linked by copper(II) or palladium(II) ion

Author: Guillaume Rogez, Sébastien Richeter, Corinne Bailly, Declan McKearney, Sylvie Choua, Mary-Ambre Carvalho, Hervé Dekkiche, Romain Ruppert, Daniel B. Leznoff, Lydia Karmazin, Bertrand Vileno, Institut de Chimie de Strasbourg, Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Simon Fraser University (SFU.ca), Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-Matériaux et nanosciences d'Alsace (FMNGE), Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et nanosciences d'Alsace, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA), Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA), Department of Chemistry [Columbia], University of Missouri [Columbia], University of Missouri System-University of Missouri System, Laboratoire de chimie inorganique (LCI), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Université Louis Pasteur - Strasbourg I-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Vileno, Bertrand, RENARD (TGE Réseau National de RPE interdisciplinaire - 3443), Laboratoire de Chimie et de Biochimie Pharmacologiques et Toxicologiques (LCBPT - UMR 8601), Université Paris Descartes - Paris 5 (UPD5)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Descartes - Paris 5 (UPD5)-Centre National de la Recherche Scientifique (CNRS)-FR-CNRS 3443-Université Paris Descartes - Paris 5 (UPD5)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Aix Marseille Université (AMU)-Sorbonne Université (SU)-Université de Lille-Université de Strasbourg (UNISTRA), and Institut Charles Sadron (ICS)
Subjects: Dimer, Metal ions in aqueous solution, chemistry.chemical_element, Porphyrinoids, 010402 general chemistry, porphyrin dimers, 01 natural sciences, Ion, law.invention, chemistry.chemical_compound, magnetic interactions, law, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Electron paramagnetic resonance, ComputingMilieux_MISCELLANEOUS, 010405 organic chemistry, copper(II)porphyrin, General Chemistry, [CHIM.COOR] Chemical Sciences/Coordination chemistry, Porphyrin, Copper, 0104 chemical sciences, Crystallography, chemistry, antiferromagnetic coupling, Diamagnetism, Palladium
Abstract: The synthesis of porphyrin dimers linked by metal ions is described and the X-ray structure of two new dimers is presented. As previously shown for diamagnetic metal ions, strong electronic interactions between the individual subunits were observed. Antiferromagnetic coupling between copper(II)porphyrins linked by palladium(II) or copper(II) ions was studied by EPR and SQUID measurements. For the palladium(II)-linked dimer, the very small antiferromagnetic coupling was estimated by EPR measurements ([Formula: see text]
Published: 2020

35. Relaxation dynamics of charge patches formed inside an insulating capillary by ion impact

Author: Robert D. DuBois, Eric Giglio, K. Tőkési, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Simulation (SIMUL), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Institute for Nuclear Research [Budapest] (ATOMKI), Hungarian Academy of Sciences (MTA), Department of Physics [Rolla], Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), and Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN)
Subjects: 01.03. Fizikai tudományok, Nuclear and High Energy Physics, Materials science, Capillary action, Charge density, 01 natural sciences, Molecular physics, 010305 fluids & plasmas, Ion, Continuity equation, 0103 physical sciences, Capillary surface, Surface charge, Electric potential, Boundary value problem, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, Instrumentation
Abstract: International audience; The dynamics of the charge distribution produced at the inner surface of an insulating capillary by low energy ion impact are investigated theoretically in the case where the entrance, exit and outer capillary surface are grounded. Starting with the surface continuity equation, that describes the charge dynamics at the inner surface, we deduced an analytical solution of the continuity equation in the form of a linear combination of surface charge moments that satisfy the given boundary conditions. We determined the relaxation rate of each moment, which is given as a function of the dimensions and electrical properties of the capillary. We found an approximate expression of the time evolution of the electric potential and field generated by a charge patch during and after beam irradiation. The time evolution of the total charge is also described in detail. Our findings are illustrated with examples.
Published: 2019

36. The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides

Author: David Balcells, Odile Eisenstein, Ainara Nova, Karen I. Goldberg, Mats Tilset, Nilay Hazari, Zuzana Culakova, Wesley H. Bernskoetter, Lluís Artús Suàrez, Department of Chemistry [Oslo], Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO), Departmental of medicinal chemistry, University of Washington, University of Washington [Seattle], Department of Biochemistry, University of Missouri, Columbia, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Department of Chemistry [New Haven], Yale University [New Haven], Centre for Theoretical and Computational Chemistry [Oslo] (CTCC), and University of Oslo (UiO)-University of Oslo (UiO)-Faculty of Mathematics and Natural Sciences [Oslo]
Subjects: hemiaminal, 010402 general chemistry, DFT, 01 natural sciences, Medicinal chemistry, Catalysis, chemistry.chemical_compound, Aniline, catalyst poisoning, Hydrogenolysis, Amide, [CHIM]Chemical Sciences, Dimethylamine, bifunctional catalysts, methanol, 010405 organic chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, General Chemistry, amide, Fe, 0104 chemical sciences, chemistry, Hemiaminal, Dimethylformamide, reaction mechanism, Protonolysis
Abstract: International audience; Amides functionalities are among the most widely found groups in biologically active molecules, and their selective catalytic reduction is an important target for synthetic methods. Recent advances in base metal catalysis have identified efficient systems for selective hydrogenolysis of the amide C–N linkage. This study examines in detail the mechanism for deaminative hydrogenation of formanilide and dimethylformamide (DMF) to the corresponding amines (aniline and dimethylamine, respectively) and methanol catalyzed by (iPrPNHP)Fe(H)2(CO) (iPrPNHP = HN{CH2CH2(PiPr2)}2) using density functional theory (DFT) calculations and microkinetic modeling. Following an initial hydrogenation of the amide carbonyl group, protonolysis of the C–N bond of the hemiaminal intermediate produces amine and formaldehyde, which is further hydrogenated to methanol. Remarkably, protonolysis of the C–N bond of the hemiaminal intermediate follows different pathways, depending on the nature of the substrate and the experimental conditions (presence or absence of cocatalyst) to yield the same products. In particular, cleavage of the C–N bond can be facilitated by either the metal catalyst or one of the organic species present (the amide substrate itself or an amide cocatalyst), with interesting consequences on the kinetics as evidenced by simulations using DFT calculated energy profiles for the entire pathway. This study reveals the subtle interplay between the nature of the substrate and the need for additives and changes the long-established principle that the hydrogenation of electron rich carbonyl substrates is governed by their carbonyl hydrogenation step and, therefore, only metal-hydride hydricity is relevant for catalyst design.
Published: 2018

37. Computer modeling of 2D supramolecular nanoporous monolayers self-assembled on graphite

Author: Bogdan Kuchta, Lucyna Firlej, Michael W. Roth, Carlos Wexler, Fabrice Charra, Alexander St. John, Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Department of Physics and Astronomy [Columbia], University of Missouri [Columbia], Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), and CEA Paris Saclay
Subjects: Materials science, Nanoporous, Superlattice, Supramolecular chemistry, Molecular electronics, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], Molecular dynamics, Chemical physics, Ab initio quantum chemistry methods, Monolayer, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], General Materials Science, Pyrolytic carbon, 0210 nano-technology
Abstract: International audience; Nano-porous two-dimensional molecular crystals, self-assembled on atomically flat host surfaces offer abroad range of possible applications, from molecular electronics to future nano-machines. Computerassisteddesigning of such complex structures requires numerically intensive modeling methods. Here wepresent the results of extensive, fully atomistic simulations of self-assembled monolayers of interdigitatedmolecules of 1,3,5-tristyrilbenzene substituted by C6 alkoxy peripheral chains (TSB3,5-C6), depositedonto highly-ordered pyrolytic graphite. Structural and electronic properties of the TSB3,5-C6 moleculeswere determined from ab initio calculations, then used in Molecular Dynamics simulations to analyze themechanism of formation, epitaxy, and stability of the TSB3,5-C6 nanoporous superlattice. We show thatthe monolayer disordering results from the competition between flexibility of the C6 chains and theirstabilization by interdigitation. The inclusion of guest molecules (benzene and pyrene) into superlatticenanopores stabilizes the monolayer. The alkoxy chain mobility and available pore space defines thesystems dynamics, essential for potential application.
Published: 2019

38. Morphologies of Polyisoprene-Grafted Silica Nanoparticles in Model Elastomers

Author: Didier Gigmes, Deboleena Dhara, Jacques Jestin, Sanat K. Kumar, Brian C. Benicewicz, Marc Couty, Zaid M. Abbas, Marine Bonnevide, Nicolas Malicki, Trang N. T. Phan, Andrew Jimenez, Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), LLB - Matière molle et biophysique (MMB), Laboratoire Léon Brillouin (LLB - UMR 12), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Department of Chemical Engineering [Columbia], University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Centre de Technologie de Ladoux, Société Michelin, Department of Chemistry and Biochemistry [Columbia, South Carolina], University of South Carolina [Columbia], Department of Chemical Engineering, Columbia University, Columbia University [New York], Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, and Department of Chemistry and Biochemistry [South Carolina Columbia]
Subjects: [PHYS]Physics [physics], Work (thermodynamics), Materials science, Polymers and Plastics, Pi system, Organic Chemistry, Nanoparticle, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Microstructure, Elastomer, 01 natural sciences, 0104 chemical sciences, Inorganic Chemistry, Matrix (mathematics), Chemical physics, Materials Chemistry, Copolymer, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 0210 nano-technology, Dispersion (chemistry), [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft]
Abstract: International audience; We control nanoparticle (NP) dispersion by leveraging the entropic and enthalpic effects associated with mixing silica NPs grafted with polyisoprene (PI) chains into matrices of varying degrees of chemical dissimilarity. Previous work in this area has primarily focused on entropic factors alone, and hence, this work represents a significant advance over the current state-of-the-art. We show using a combination of transmission electron microscopy/small-angle X-ray scattering that mixing grafted particles with PI matrices of identical microstructure yields dispersion states as found in the literature for such entropic systems. However, replacing the PI matrix chains with dissimilar matrices leads to an introduction of enthalpic interactions that, in some cases, can drastically change the resulting morphology. In particular, while slightly different PI microstructures for the grafted and free chains only yield moderated differences, using styrene–butadiene copolymers as a matrix leads to a completely different behavior. In the last case, phase separation becomes more likely with the increasing graft length, while the PI system (whose behavior is dominated by entropic factors) shows the opposite behavior. Tuning the relative importance of enthalpic versus entropic factors is thus another tool in controlling the self-assembled structure of NPs, which gives rise to enhanced macroscopic properties in the composite.
Published: 2019

39. Functionalised tetrathiafulvalene- (TTF-) macrocycles: recent trends in applied supramolecular chemistry

Author: Jana, Atanu, Bähring, Steffen, Ishida, Masatoshi, Canevet, David, Jeppesen, Jan, Sessler, Jonathan, Herasymchuk, Khrystyna, Miller, Jessica, MacNeil, Gregory, Sergeenko, Ania, McKearney, Declan, Goeb, Sébastien, Sallé, Marc, Leznoff, Daniel, Storr, Tim, MOLTECH-Anjou, Université d'Angers (UA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry [Columbia] (Mizzou Chemistry), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Department of Computer Science (Simon Fraser University), Simon Fraser University (SFU.ca), MOLTECH-ANJOU (MOLTECH-ANJOU), Centre National de la Recherche Scientifique (CNRS)-Université d'Angers (UA), Department of Chemistry [Columbia], and University of Missouri [Columbia]
Subjects: Materials science, Ttf derivatives, 010405 organic chemistry, Supramolecular chemistry, Nanotechnology, Context (language use), General Chemistry, 010402 general chemistry, 01 natural sciences, Molecular machine, 0104 chemical sciences, chemistry.chemical_compound, chemistry, Optoelectronic materials, [CHIM]Chemical Sciences, ComputingMilieux_MISCELLANEOUS, Tetrathiafulvalene
Abstract: Tetrathiafulvalene (TTF) has been extensively explored as a π-electron donor in supramolecular systems. Over the last two decades substantial advances have been made in terms of constructing elaborate architectures based on TTF and in exploiting the resulting systems in the context of supramolecular host-guest recognition. The inherent electron-donating character of TTF derivatives has led to their use in the construction of highly efficient optoelectronic materials, optical sensors, and electron-transfer ensembles. TTFs are also promising candidates for the development of the so-called “functional materials” that might see use in a range of modern technological applications. Novel synthetic strategies, coupled with the versatility inherent within the TTF moiety, are now allowing the architecture of TTF-based systems to be tuned precisely and modified for use in specific purposes. In this critical review, we provide a “state-of-the-art” overview of research involving TTF-based macrocyclic systems with a focus on their use in supramolecular host-guest recognition, as components in non-covalent electron transfer systems, and in the construction of “molecular machines”.
Published: 2018

40. Study of benzyl- or cyclohexyl-functionalized ionic liquids using inverse gas chromatography

Author: Delani Woods, Sudhir Ravula, Xin Tong, William E. Acree, Gary A. Baker, Bihan Jiang, Hamid Djebouri, Fabrice Mutelet, Laboratoire Réactions et Génie des Procédés (LRGP), Centre National de la Recherche Scientifique (CNRS)-Université de Lorraine (UL), Department of Chemistry [Columbia] (Mizzou Chemistry), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, and Microsoft Research
Subjects: Activity coefficient, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, chemistry.chemical_compound, 020401 chemical engineering, Materials Chemistry, Inverse gas chromatography, Organic chemistry, [SPI.GPROC]Engineering Sciences [physics]/Chemical and Process Engineering, 0204 chemical engineering, Physical and Theoretical Chemistry, Imide, ComputingMilieux_MISCELLANEOUS, Spectroscopy, Solvation, Atmospheric temperature range, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Dilution, Partition coefficient, chemistry, Ionic liquid, Physical chemistry
Abstract: Inverse gas-liquid chromatography has been used to measure infinite dilution activity coefficients and gas-to-ionic liquid partition coefficients for a chemically diverse set of organic solutes dissolved in 1-benzyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-benzyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and N -cyclohexylmethylpyridinium bis(trifluoromethylsulfonyl)imide ionic liquids in the temperature range from 323.15 K to 373.15 K. The measured experimental data were extrapolated to 298.15 K and the resulting values correlated mathematically with the Abraham solvation parameter model. The derived Abraham model correlations rigorously describe the experimental partition coefficient data to within 0.14 (or fewer) log units.
Published: 2017

41. ON THE CONSTRUCTION OF VALUATIONS AND GENERATING SEQUENCES ON HYPERSURFACE SINGULARITIES

Author: Hussein Mourtada, Steven Dale Cutkosky, Steven Cutkosky, Bernard Teissier, Dept. of Mathematics, University of Missouri at Columbia, University of Missouri [Columbia], University of Missouri System-University of Missouri System, Institut de Mathématiques de Jussieu - Paris Rive Gauche (IMJ-PRG (UMR_7586)), Université Paris Diderot - Paris 7 (UPD7)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), and University of Missouri [Columbia] (Mizzou)
Subjects: Physics, Algebra and Number Theory, Irreducible polynomial, [MATH.MATH-AC]Mathematics [math]/Commutative Algebra [math.AC], Separable extension, Field (mathematics), Rank (differential topology), Commutative Algebra (math.AC), Mathematics - Commutative Algebra, Combinatorics, Mathematics - Algebraic Geometry, Hypersurface, Filtration (mathematics), FOS: Mathematics, Maximal ideal, Geometry and Topology, [MATH.MATH-AG]Mathematics [math]/Algebraic Geometry [math.AG], Algebraic Geometry (math.AG), Quotient
Abstract: Suppose that (K, $\nu$) is a valued field, f (z) $\in$ K[z] is a unitary and irreducible polynomial and (L, $\omega$) is an extension of valued fields, where L = K[z]/(f (z)). Further suppose that A is a local domain with quotient field K such that $\nu$ has nonnegative value on A and positive value on its maximal ideal, and that f (z) is in A[z]. This paper is devoted to the problem of describing the structure of the associated graded ring gr $\omega$ A[z]/(f (z)) of A[z]/(f (z)) for the filtration defined by $\omega$ as an extension of the associated graded ring of A for the filtration defined by $\nu$. In particular we give an algorithm which in many cases produces a finite set of elements of A[z]/(f (z)) whose images in gr $\omega$ A[z]/(f (z)) generate it as a gr $\nu$ A-algebra as well as the relations between them. We also work out the interactions of our method of computation with phenomena which complicate the study of ramification and local uniformization in positive characteristic , such as the non tameness and the defect of an extension. For valuations of rank one in a separable extension of valued fields (K, $\nu$) $\subset$ (L, $\omega$) as above our algorithm produces a generating sequence in a local birational extension A1 of A dominated by $\nu$ if and only if there is no defect. In this case, gr $\omega$ A1[z]/(f (z)) is a finitely presented gr $\nu$ A1-module. This is an improved version, thanks to a referee's remarks.
Published: 2019

42. Rhenium-functionalized covalent organic framework photocatalyst for efficient CO2 reduction under visible light

Author: Shu Ying Li, Guangshan Zhu, Shuang Meng, Igor Telegeev, Terence Xiaoteng Liu, Oumaima Thili, Mohamad El-Roz, Xiaoqin Zou, Northeast Normal University, Dalton Cardiovascular Research Center [Columbia], University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Laboratoire catalyse et spectrochimie (LCS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), and University of Northumbria at Newcastle [United Kingdom]
Subjects: Materials science, F300, F100, F200, H300, chemistry.chemical_element, 02 engineering and technology, F500, Rhenium functionalization, 2D covalent organic framework, 010402 general chemistry, Photochemistry, 01 natural sciences, Catalysis, Bipyridine, chemistry.chemical_compound, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Materials Science, Photocatalysis, Reaction conditions, [CHIM.CATA]Chemical Sciences/Catalysis, General Chemistry, Rhenium, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, chemistry, CO2 reduction, 13. Climate action, Mechanics of Materials, Covalent bond, Molecular catalysis, 0210 nano-technology, Covalent organic framework, Visible spectrum
Abstract: International audience; The conversion of carbon dioxide (CO 2) into value-added chemicals under photochemical conditions has attracted increasing attention in recent years. One of the great challenges is to develop novel active catalysts under visible light irradiation with sustained lifetime and high activity. In this regard, herein, we report a highly efficient, stable and recyclable photocatalyst by embedding photoactive rhenium complex (Re(CO) 5 Cl) into porous, crystalline, bipyridine-based covalent organic frameworks (COFs). The rhenium post-metallated COFs exhibits salient photocatalytic activity towards CO 2 reduction into CO under visible light. The quantity of the CO produced on Re-functionalized COFs is twice higher than that produced on the famous Re(bpy)(CO) 3 Cl (bpy = 2,2′-bipyridine) molecular photocatalyst under similar reaction conditions.
Published: 2019

43. A history of deformation within Pietre Cotte rhyolite flow (Vulcano)

Author: Prival, Jean-Marie, Harris, Andrew J.L., Gurioli, Lucia, Chevrel, Magdalena Oryaëlle, Robustelli Test, Claudio, Kenderes, Stuart, Zanella, Elena, G. Whittington, Alan, Laboratoire Magmas et Volcans (LMV), Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement et la société-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Physique du Globe de Clermont-Ferrand (OPGC), Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Institut national des sciences de l'Univers (INSU - CNRS)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Université Jean Monnet [Saint-Étienne] (UJM), Università degli studi di Torino (UNITO), Department of Geological Sciences, University of Missouri, University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Institut national des sciences de l'Univers (INSU - CNRS)-Université Jean Monnet - Saint-Étienne (UJM)-Institut de Recherche pour le Développement et la société-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Centre National de la Recherche Scientifique (CNRS)-Observatoire de Physique du Globe de Clermont-Ferrand (OPGC), Institut national des sciences de l'Univers (INSU - CNRS)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Centre National de la Recherche Scientifique (CNRS), Università degli studi di Torino = University of Turin (UNITO), and Prival, Jean-Marie
Subjects: [SDU.STU.VO] Sciences of the Universe [physics]/Earth Sciences/Volcanology, [SDU.STU.VO]Sciences of the Universe [physics]/Earth Sciences/Volcanology, ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2019

44. Interaction of Chiral Propylene Oxide (CH3CHCH2O) with Helium: Potential Energy Surface and Scattering Calculations

Author: Alexandre Faure, Ernesto Quintas-Sánchez, Richard Dawes, Paul J. Dagdigian, Majdi Hochlaf, Claire Rist, François Lique, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG), Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Observatoire des Sciences de l'Univers de Grenoble (OSUG ), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut national des sciences de l'Univers (INSU - CNRS)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Department of Chemistry, Missouri University of Science and Technology, 142 Schrenk Hall, 400 West 11th Street, Rolla, Missouri 65409, United States, Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Laboratoire Ondes et Milieux Complexes (LOMC), Centre National de la Recherche Scientifique (CNRS)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Centre National d'Études Spatiales [Toulouse] (CNES)-Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire des Sciences de l'Univers de Grenoble (OSUG), Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Joseph Fourier - Grenoble 1 (UJF)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Université Savoie Mont Blanc (USMB [Université de Savoie] [Université de Chambéry])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS), Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS), and Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM)
Subjects: Atmospheric Science, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Molecular physics, chemistry.chemical_compound, Geochemistry and Petrology, [CHIM]Chemical Sciences, Propylene oxide, Physics::Chemical Physics, Helium, Basis set, ComputingMilieux_MISCELLANEOUS, Physics, Scattering, Spherical harmonics, 021001 nanoscience & nanotechnology, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry, Space and Planetary Science, Potential energy surface, Scattering theory, 0210 nano-technology, Excitation
Abstract: The first chiral interstellar organic molecule, propylene oxide (CH3CHCH2O), was detected recently toward the galactic center. Accurate determination of its abundance relies on the knowledge of collisional cross sections. We investigate here the rotational excitation of propylene oxide induced by collisions with helium. The calculations are based on a three-dimensional CH3CHCH2O–He potential energy surface computed using the explicitly correlated coupled-cluster theory extended to the complete basis set limit [CCSD(T)-F12b/CBS]. The interaction energies are fitted using an interpolating moving least squares method, and this potential is refitted using a partial wave expansion based on spherical harmonics. Rotational cross sections are obtained at the quantum close-coupling level for a collision energy of 10 cm–1. Convergence issues and collisional propensity rules are discussed.
Published: 2019

45. Charge deposition, redistribution, and decay properties of insulating surfaces obtained from guiding of low-energy ions through capillaries

Author: Eric Giglio, Robert D. DuBois, K. Tőkési, Department of Physics [Rolla], Missouri University of Science and Technology (Missouri S&T), University of Missouri System-University of Missouri System, Institute for Nuclear Research [Budapest] (ATOMKI), Hungarian Academy of Sciences (MTA), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Physics, Capillary action, Time evolution, 01 natural sciences, Molecular physics, 010305 fluids & plasmas, Ion, Low energy, Transmission curve, Electric field, 0103 physical sciences, Redistribution (chemistry), [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics
Abstract: We present a combined experimental and theoretical study of the transmission of single charged 1-keV Ar ions through a cylindrical glass capillary of macroscopic dimensions. From quantitative measurements of the incoming and transmitted ion currents, combined with a detailed analysis, the amount of beam entering the capillary was determined. This, combined with the measured transmitted currents, was used to determine the amount of charge deposited on the inner wall of the capillary which produces the guiding electric field. We show experimental results for fully, and partially, discharged conditions of the time evolution of the guided beam intensity following a wide range of times during which the capillary was allowed to discharge in order to provide information about the insulating surface charging and discharging rates. Combining our recent theoretical model describing the charge patch dynamics with these data, it is shown that the model is consistent with the experimental transmission curve data measured after the capillary was allowed to discharge for times ranging from 5 to 1000 s or longer and for injected currents that differed by a factor of 50. In contrast, models which do not include a dynamic rearrangement of charge along the surface prior to decay were found to be inconsistent with our experimental measurements. Additional data about the time dependences of the fraction of the injected beam which is transmitted as a function of injected beam current when transmission through the capillary is inhibited due to blocking are also presented. These data have a temporal dependence consistent with our model predictions that blocking occurs when the total capillary charge, i.e., the capillary potential, reaches a certain value.
Published: 2019

46. B-substituted nanoporous carbons for hydrogen adsorption

Author: Walczak, Katarzyna, Journet-Gautier, Catherine, Llewellin, P, Neisius, Thomas, Pfeifer, P, Kuchta, B, Firlej, Lucyna, Laboratoire Charles Coulomb (L2C), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of Physics and Astronomy [Columbia] (Mizzou Physics), University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, and Aigle, L2c
Subjects: [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], [PHYS.PHYS.PHYS-COMP-PH] Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Abstract: International audience; Hydrogen is considered to be the preferred successor to gasoline due to its clean combustion.However, efficient and save storage of hydrogen remains the bottle-neck and one of the main challenges in hydrogen-basedtechnologies. In the past we have justified [1] the necessary conditions (materials physical properties) the hydrogenadsorbents MUST simultaneously fulfilled to be used in mobile applications: it must exhibit the specific surface at least ofthe order of 5000–7000 m2/g, have the average binding energy above 10 kJ/mol, and the density above 0.6 kg/m3. This setof parameters put so strict constrains on possible solutions that such systems are neither yet known nor seem easy tosynthesize.Here we explored the possibility to prepare boron-substituted nanoporous carbons, cheap, light and save material that wassupposed [2,3] to reversibly store hydrogen by physisorption at room temperatures and moderated pressure (< 120 bar). Weshowed that electric arc discharge between graphite electrodes may be optimized to produce graphitized structures with avariety of graphene fragment sizes, forms, and interconnections between them. It also allows to introduce boron heteroatominto graphite-like structure. The as-synthetized material shows the hydrogen binding energy twice as high as unsubstitutedcarbons, but requires post-treatment (activation) as the its surface is low (~200 m2/g).
Published: 2019

47. Coordination-driven assembly of a supramolecular square and oxidation to a tetra-ligand radical species

Author: Marc Sallé, Ania S. Sergeenko, Declan McKearney, Tim Storr, Daniel B. Leznoff, Khrystyna Herasymchuk, Sébastien Goeb, Jessica J. Miller, Gregory A. MacNeil, MOLTECH-ANJOU (MOLTECH-ANJOU), Centre National de la Recherche Scientifique (CNRS)-Université d'Angers (UA), Laboratoire de Chimie, Ingénierie Moléculaire et Matériaux d'Angers (CIMMA), Department of Chemistry [Columbia], University of Missouri [Columbia], University of Missouri System-University of Missouri System, Department of Chemistry [Burnaby, Canada], Simon Fraser University (SFU.ca), MOLTECH-Anjou, Université d'Angers (UA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chimie, Ingénierie Moléculaire et Matériaux d'Angers (CIMMA), Université d'Angers (UA)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry [Columbia] (Mizzou Chemistry), and University of Missouri [Columbia] (Mizzou)
Subjects: inorganic chemicals, Supramolecular chemistry, chemistry.chemical_element, Ethylenediamine, macromolecular substances, 010402 general chemistry, Electrochemistry, 01 natural sciences, Catalysis, chemistry.chemical_compound, Polymer chemistry, Materials Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, ComputingMilieux_MISCELLANEOUS, biology, 010405 organic chemistry, Ligand, Metals and Alloys, General Chemistry, biology.organism_classification, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Nickel, Monomer, chemistry, Ceramics and Composites, Tetra, Palladium
Abstract: The design and synthesis of a supramolecular square was achieved by coordination-driven assembly of redox-active nickel(ii) salen linkers and (ethylenediamine)palladium(ii) nodes. The tetrameric geometry of the supramolecular structure was confirmed via MS, NMR, and electrochemical experiments. While oxidation of the monomeric metalloligand Schiff-base affords a Ni(iii) species, oxidation of the coordination-driven assembly results in ligand radical formation.
Published: 2019

48. Predictors of Response to Endobronchial Coil Therapy in Patients With Advanced Emphysema

Author: Dirk-Jan Slebos, Joseph Cicenia, Frank C. Sciurba, Gerard J. Criner, Jorine E. Hartman, Justin Garner, Gaëtan Deslée, Antoine Delage, Michael Jantz, Charles-Hugo Marquette, Charlie Strange, Umur Hatipoglu, Atul C. Mehta, Adam S. LaPrad, Gerald Schmid-Bindert, Felix J.F. Herth, Pallav L. Shah, F.J.F. Herth, D. Gompelmann, M. Schuhmann, R. Eberhardt, D. Harzheim, B. Rump, D.J. Slebos, N. Ten Hacken, K. Klooster, J.E. Hartman, S. Augustijn, P.L. Shah, C. Caneja, W. McNulty, J. Garner, G. Deslée, H. Vallerand, S. Dury, D. Gras, M. Verdier, C.H. Marquette, C. Sanfiorenzo, C. Clary, C. Leheron, J. Pradelli, S. Korzeniewski, P. Wolter, T. Arfi, F. Macone, M. Poudenx, S. Leroy, A. Guillemart, J. Griffonet, C. Strange, R. Argula, G. Silvestri, J.T. Huggins, N. Pastis, D. Woodford, L. Schwarz, D. Walker, G. Criner, J. Mamary, N. Marchetti, P. Desai, K. Shenoy, J.L. Garfield, J. Travaline, H. Criner, S. Srivastava-Malhotra, V. Tauch, R. Maxfield, K. Brenner, W. Bulman, B.A. Whippo, P.A. Jellen, R. Kalhan, C.T. Gillespie, S. Rosenberg, M. McAvoy DeCamp, A.S. Rogowski, J. Hixon, L.F. Angel, O. Dib, F.C. Sciurba, D. Chandra, M. Crespo, J. Bon Field, J. Rahul Tedrow, C. Ledezma, P. Consolaro, M. Beckner, A. Majid, G. Cheng, J. Cardenas-Garcia, D. Beach, E. Folch, A. Agnew, W. Hori, A. Nathanson, M. Wahidi, S. Shofer, M. Hartwig, K. Mahmood, E. Smathers, W. Tillis, K. Verma, D. Taneja, M. Peil, S. Chittivelu, P. Doloszycki, P.E. Whitten, B. Aulakh, O. Ikadios, J. Michel, J. Crabb, B. McVay, A. Scott, E.A. Pautler, T.A. Connolly, J.F. Santacruz, L. Kopas, R. Parham, B. Solid, W. Krimsky, F. Gregoire, S. King, A. Mehta, F. Almeida, T. Gildea, J. Cicenia, M. Machuzak, S. Sethi, Y.M. Meli, J. Baran, R. Rice, D. Faile, N. Rai, K. Jensen, R. Kahlstrom, A. Haroon, R. Ionita, F. White, D. Watkins, B. Moore, H. Soukiasian, H. Merry, Z. Mosenifar, S. Ghandehari, D. Balfe, J. Park, R. Mardirosian, J.S. Ferguson, J. Kanne, D. Sonetti, D. Modi, M. Regan, J. Maloney, M. Hackbarth, M. Gilles, A. Harris, A. Maser, J.T. Puchalski, C. Rochester, J. Possick, K. Johnson, Z. Dabre, K. Kovitz, M. Joo, J. DeLisa, S.V. Villalan, G. Krishna, J. Canfield, A. Marfatia, E. Selley, J. Utz, D. Midthun, R. Kern, E.S. Edell, L.L. Boras (née Kosok), S. Gay, K.A. Bauman, M. King Han, R.L. Sagana, K. Nelson, C. Meldrum, M. Jantz, H.J. Mehta, C. Eagan, J. West, A. Delage, S. Martel, P. LeBlanc, F. Maltais, Y. Lacasse, N. Lampron, F. Laberge, J. Milot, J. Picard, M.J. Breton, M. Dransfield, J.M. Wells, S. Bhatt, P. Smith, E.N. Seabron-Harris, K. Hammond, C. Egidio, Groningen Research Institute for Asthma and COPD (GRIAC), Lifestyle Medicine (LM), University Medical Center Groningen [Groningen] (UMCG), COMUE Université Côte d'Azur (2015 - 2019) (COMUE UCA), Space Research and Planetary Sciences [Bern) (WP), Physikalisches Institut [Bern], Universität Bern [Bern]-Universität Bern [Bern], Hôpital Maison Blanche, Centre Hospitalier Universitaire de Reims (CHU Reims), Pathologies Pulmonaires et Plasticité Cellulaire - UMR-S 1250 (P3CELL), Université de Reims Champagne-Ardenne (URCA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Institut de Recherche sur le Cancer et le Vieillissement (IRCAN), Université Nice Sophia Antipolis (... - 2019) (UNS), COMUE Université Côte d'Azur (2015 - 2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015 - 2019) (COMUE UCA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université Côte d'Azur (UCA), Centre de Lutte contre le Cancer Antoine Lacassagne [Nice] (UNICANCER/CAL), UNICANCER-Université Côte d'Azur (UCA), Emory University [Atlanta, GA], IRT SystemX (IRT SystemX), Institute for Plasma Research, Bhat, Gandhinagar India, Department of Physics and Astronomy [Columbia], University of Missouri [Columbia], University of Missouri System-University of Missouri System, School of Electrical and Computer Engineering - Georgia Insitute of Technology (ECE GeorgiaTech), Georgia Institute of Technology [Atlanta], Institut für Informatik (LRR-TUM), Technische Universität München [München] (TUM), Université libre de Bruxelles (ULB), Département Recherches Subatomiques (DRS-IPHC), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Louis Pasteur - Strasbourg I-Centre National de la Recherche Scientifique (CNRS), Royal Free Hospital, London, Los Alamos National Laboratory (LANL), Unité de pharmacochimie, School of Pharmaceutical, Université de Lausanne (UNIL), Institut de génétique humaine (IGH), Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Mullard Space Science Laboratory (MSSL), and University College of London [London] (UCL)
Subjects: Male, Internationality, bronchoscopy, [SDV]Life Sciences [q-bio], Critical Care and Intensive Care Medicine, Logistic regression, Radiography, Interventional, Severity of Illness Index, Pulmonary function testing, 0302 clinical medicine, Quality of life, Bronchoscopy, lung volume reduction, Medicine, 030212 general & internal medicine, Radiation treatment planning, Pneumonectomy, ComputingMilieux_MISCELLANEOUS, COPD, medicine.diagnostic_test, Minimal clinically important difference, Middle Aged, Respiratory Function Tests, Treatment Outcome, emphysema, Pulmonary Emphysema, Female, Radiology, Cardiology and Cardiovascular Medicine, Pulmonary and Respiratory Medicine, medicine.medical_specialty, Risk Assessment, 03 medical and health sciences, endobronchial coils, Predictive Value of Tests, Post-hoc analysis, Humans, Minimally Invasive Surgical Procedures, Aged, Analysis of Variance, VALVES, business.industry, Patient Selection, medicine.disease, Logistic Models, 030228 respiratory system, Multivariate Analysis, HRCT, business, Tomography, X-Ray Computed, Follow-Up Studies
Abstract: BACKGROUND: The Lung Volume Reduction Coil Treatment in Patients With Emphysema (RENEW) trial reported improvements in quality of life, pulmonary function, and exercise performance following endobronchial coil treatment.OBJECTIVES: The purpose of this post hoc analysis was to identify baseline predictors, including quantitative CT measures, that identify patients most likely to significantly benefit from endobronchial coil therapy.METHODS: Quantitative CT analysis by an independent radiology laboratory and a qualitative evaluation by five blinded experts of the baseline thoracic CT imaging were performed. Univariate and multivariate logistic regression analyses were performed to elucidate characteristics associated with clinical response.RESULTS: In total, 125 patients underwent coil treatment and had evaluable 12-month follow-up results. Of these, 78 patients received treatment of lobes with the highest emphysematous destruction determined by quantitative CT analysis (quantitative visual match [QVM]+), and 47 received treatment in at least one lobe that was not the most destroyed (QVM-). From the 78 patients with QVM+ treatment, a subgroup of 50 patients (64%) was identified with baseline residual volume > 200% predicted, emphysema score > 20% low attenuation area, and absence of airway disease. In this subgroup, greater lobar residual volume reduction in the treated lobes was achieved, which was associated with significant mean +/- SE improvement in FEV1 (15.2 +/- 3.1%), St. George's Respiratory Questionnaire (-12 +/- 2 points), and residual volume (-0.57 +/- 0.13 L).DISCUSSION: This post hoc analysis found that both significant hyperinflation (residual volume >= 200% predicted) and CT analysis are critical for patient selection and treatment planning for endobronchial coil therapy. Quantitative CT analysis is important to identify optimal lobar treatment and to exclude patients with insufficient emphysema (
Published: 2019

49. Intelligent Machine Learning: Tailor-Making Macromolecules

Author: Philippe Zinck, Alexander Penlidis, Florian J. Stadler, Esmaiel Jabbari, Yousef Mohammadi, Mohammad Reza Saeb, Krzysztof Matyjaszewski, ENSCL, CNRS, Centrale Lille, Univ. Artois, Université de Lille, Institute for Color Science and Technology, Department of Chemical Engineering [Waterloo], Department of Chemical Engineering [Columbia], Shenzhen University [Shenzhen], Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS], Carnegie Mellon University [Pittsburgh] [CMU], University of Waterloo [Waterloo], University of Missouri [Columbia] (Mizzou), University of Missouri System-University of Missouri System, Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Carnegie Mellon University [Pittsburgh] (CMU), and Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille
Subjects: Polymers and Plastics, Computer science, microstructure, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Article, genetic algorithms, lcsh:QD241-441, lcsh:Organic chemistry, ethylene, Kinetic Monte Carlo, Intelligent machine, chemistry.chemical_classification, olefin block copolymers, living copolymerization, artificial intelligence, machine learning, General Chemistry, Polymer, [CHIM.CATA]Chemical Sciences/Catalysis, 021001 nanoscience & nanotechnology, Intelligent modeling, 0104 chemical sciences, Polymerization, chemistry, Coordination polymerization, Biochemical engineering, 0210 nano-technology, Macromolecule
Abstract: Nowadays, polymer reaction engineers seek robust and effective tools to synthesize complex macromolecules with well-defined and desirable microstructural and architectural characteristics. Over the past few decades, several promising approaches, such as controlled living (co)polymerization systems and chain-shuttling reactions have been proposed and widely applied to synthesize rather complex macromolecules with controlled monomer sequences. Despite the unique potential of the newly developed techniques, tailor-making the microstructure of macromolecules by suggesting the most appropriate polymerization recipe still remains a very challenging task. In the current work, two versatile and powerful tools capable of effectively addressing the aforementioned questions have been proposed and successfully put into practice. The two tools are established through the amalgamation of the Kinetic Monte Carlo simulation approach and machine learning techniques. The former, an intelligent modeling tool, is able to model and visualize the intricate inter-relationships of polymerization recipes/conditions (as input variables) and microstructural features of the produced macromolecules (as responses). The latter is capable of precisely predicting optimal copolymerization conditions to simultaneously satisfy all predefined microstructural features. The effectiveness of the proposed intelligent modeling and optimization techniques for solving this extremely important &lsquo, inverse&rsquo, engineering problem was successfully examined by investigating the possibility of tailor-making the microstructure of Olefin Block Copolymers via chain-shuttling coordination polymerization.
Published: 2019

50. Roles of oestradiol receptor alpha and beta against hypertension and brain mitochondrial dysfunction under intermittent hypoxia in female rats

Author: François Marcouiller, Aida Bairam, Vincent Joseph, Damien Roussel, David Gozal, Sofien Laouafa, Jorge Soliz, Institut Universitaire de Cardiologie et de Pneumologie de Québec (IUCPQ), Université Laval, Laboratoire d'Ecologie des Hydrosystèmes Naturels et Anthropisés (LEHNA), Centre National de la Recherche Scientifique (CNRS)-Institut National de la Recherche Agronomique (INRA)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École Nationale des Travaux Publics de l'État (ENTPE), Department of Child Health, University of Missouri School of Medicine, University of Missouri System-University of Missouri System, Université Laval [Québec] (ULaval), Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École Nationale des Travaux Publics de l'État (ENTPE)-Centre National de la Recherche Scientifique (CNRS)
Subjects: 0301 basic medicine, Agonist, ormonal therapy, medicine.medical_specialty, hypertension, Physiology, medicine.drug_class, Alpha (ethology), 030204 cardiovascular system & hematology, Article, Rats, Sprague-Dawley, 03 medical and health sciences, chemistry.chemical_compound, Sleep Apnea Syndromes, 0302 clinical medicine, Lactate dehydrogenase, Internal medicine, mitochondrial dysfunction, medicine, Animals, Citrate synthase, Hypoxia, Receptor, metabolic switch, biology, business.industry, Estrogen Receptor alpha, Brain, Intermittent hypoxia, selective oestradiol receptor modulators, Mitochondria, 030104 developmental biology, Endocrinology, Blood pressure, chemistry, Anaerobic glycolysis, biology.protein, Female, [SDE.BE]Environmental Sciences/Biodiversity and Ecology, Reactive Oxygen Species, business, sleep apnoea
Abstract: International audience; AimChronic intermittent hypoxia (CIH) induces systemic (hypertension) and central alterations (mitochondrial dysfunction underlying cognitive deficits). We hypothesized that agonists of oestradiol receptors (ER) α and β prevent CIH‐induced hypertension and brain mitochondrial dysfunction.MethodsOvariectomized female rats were implanted with osmotic pumps delivering vehicle (Veh), the ERα agonist propylpyraoletriol (PPT — 30 μg/kg/day) or the ERβ agonist diarylpropionitril (DPN — 100 μg/kg/day). Animals were exposed to CIH (21%‐10% FIO2 — 10 cycles/hour – 8 hours/day – 7 days) or normoxia. Arterial blood pressure was measured after CIH or normoxia exposures. Mitochondrial respiration and H2O2 production were measured in brain cortex with high‐resolution respirometry, as well as activity of complex I and IV of the electron transport chain, citrate synthase, pyruvate, and lactate dehydrogenase (PDH and LDH).ResultsPropylpyraoletriol but not DPN prevented the rise of arterial pressure induced by CIH. CIH exposures decreased O2 consumption, complex I activity, and increased H2O2 production. CIH had no effect on citrate synthase activity, but decreased PDH activity and increased LDH activity indicating higher anaerobic glycolysis. Propylpyraoletriol and DPN treatments prevented all these alterations.ConclusionsWe conclude that in OVX female rats, the ERα agonist prevents from CIH‐induced hypertension while both ERα and ERβ agonists prevent the brain mitochondrial dysfunction and metabolic switch induced by CIH. These findings may have implications for menopausal women suffering of sleep apnoea regarding hormonal therapy.
Published: 2019

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