Search

Your search keyword '"Delaney, Kris T."' showing total 4 results
Start Over Author "Delaney, Kris T." Language undetermined
4 results on '"Delaney, Kris T."'

1. Complete Phase Diagram for Liquid-Liquid Phase Separation of Intrinsically Disordered Proteins

Author

McCarty, James, Delaney, Kris T, Danielsen, Scott PO, Fredrickson, Glenn H, and Shea, Joan-Emma

Subjects
Intrinsically Disordered Proteins, Protein Conformation, Models, Static Electricity, Physical Sciences, Chemical Sciences, Thermodynamics, Molecular, Amino Acid Sequence, Generic health relevance, Phase Transition
Abstract

A number of intrinsically disordered proteins have been shown to self-assemble via liquid-liquid phase separation into protein-rich and dilute phases. The resulting coacervates can have important biological functions, and the ability to form these assemblies is dictated by the protein's primary amino acid sequence as well as by the solution conditions. We present a complete phase diagram for the simple coacervation of a polyampholyte intrinsically disordered protein using a field-theoretic simulation approach. We show that differences in the primary amino acid sequence and in the distribution of charged amino acids along the sequence lead to differences in the phase window for coacervation, with block-charged sequences having a larger coacervation window than sequences with a random patterning of charges. The model also captures how changing solution conditions modifies the phase diagram and can serve to guide experimental studies.

Published
2019

2. QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

Author

Kim, Jeongnim, Baczewski, Andrew, Beaudet, Todd D., Benali, Anouar, Bennett, M. Chandler, Berrill, Mark A., Blunt, Nick S., Borda, Edgar Josue Landinez, Casula, Michele, Ceperley, David M., Chiesa, Simone, Clark, Bryan K., Clay III, Raymond C., Delaney, Kris T., Dewing, Mark, Esler, Kenneth P., Hao, Hongxia, Heinonen, Olle, Kent, Paul R. C., Krogel, Jaron T., Kylanpaa, Ilkka, Li, Ying Wai, Lopez, M. Graham, Luo, Ye, Malone, Fionn D., Martin, Richard M., Mathuriya, Amrita, McMinis, Jeremy, Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Parker, William D., Flores, Sergio D. Pineda, Romero, Nichols A., Rubenstein, Brenda M., Shea, Jacqueline A. R., Shin, Hyeondeok, Shulenburger, Luke, Tillack, Andreas, Townsend, Joshua P., Tubman, Norm M., Van Der Goetz, Brett, Vincent, Jordan E., Yang, D. ChangMo, Yang, Yubo, Zhang, Shuai, Zhao, Luning, Beaudet, Todd, Bennett, M Chandler, Berrill, Mark, Blunt, Nick, Borda, Edgar Josué Landinez, Ceperley, David, Clark, Bryan, Clay, Raymond, Delaney, Kris, Esler, Kenneth, Kent, Paul, Krogel, Jaron, Kylänpää, Ilkka, Lopez, M Graham, Malone, Fionn, Martin, Richard, Melton, Cody, Morales, Miguel, Parker, William, Pineda Flores, Sergio, Romero, Nichols, Rubenstein, Brenda, Shea, Jacqueline, Townsend, Joshua, Tubman, Norm, Vincent, Jordan, Yang, D ChangMo, Physics Department (UIUC), University of Illinois at Urbana-Champaign [Urbana], University of Illinois System-University of Illinois System, 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 de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), Materials Research Laboratory, University of California [Santa Barbara] (UCSB), University of California-University of California, Argonne National Laboratory, Helmholtz zentrum für Schwerionenforschung GmbH (GSI), Department of Earth and Planetary Sciences [Evanston], Northwestern University [Evanston], Département Réseaux, Sécurité et Multimédia (RSM), Université européenne de Bretagne - European University of Brittany (UEB)-Télécom Bretagne-Institut Mines-Télécom [Paris] (IMT), School of Information and Electronic Engineering, Shandong Institute of Business and Technology, 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), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), University of California [Santa Barbara] (UC Santa Barbara), and University of California (UC)-University of California (UC)

Subjects
Quantum Monte Carlo, Fluids & Plasmas, Monte Carlo method, physics.chem-ph, Ab initio, FOS: Physical sciences, Electronic structure, 01 natural sciences, Quantum chemistry, quantum chemistry, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], CUDA, Physics - Chemical Physics, 0103 physical sciences, Nanotechnology, General Materials Science, Reptation Monte Carlo, 010306 general physics, Wave function, Physics, Chemical Physics (physics.chem-ph), 010304 chemical physics, Materials Engineering, Computational Physics (physics.comp-ph), electronic structure, Condensed Matter Physics, Computational physics, physics.comp-ph, quantum Monte Carlo, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physics - Computational Physics
Abstract

International audience; QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org .

Published
2018
Full Text
View/download PDF

3. Interplay between strain and oxygen vacancies in lanthanum aluminate

Author

Sayre, Joshua D., Delaney, Kris T., and Spaldin, Nicola A.

Subjects
Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences
Abstract

We evaluate the interplay between epitaxial strain and oxygen vacancy formation in the perovskite-structure oxide lanthanum aluminate, LaAlO$_3$. Using density functional theory within the GGA$+U$ approximation we calculate the dependence of the oxygen vacancy formation energy on the biaxial strain conditions. We find that the change in formation energy with strain is negligible over the range of strain values usually accessible through coherent epitaxial growth. Our findings suggest that experimental reports of different oxygen vacancy concentrations in strained films result from extrinsic factors, or from other impurities such as defect complexes.

Published
2012
Full Text
View/download PDF

4. The importance of the electronic contribution to linear magnetoelectricity

Author

Delaney, Kris T., Bousquet, Eric, and Spaldin, Nicola A.

Subjects
Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences
Abstract

We demonstrate that the electronic contribution to the linear magnetoelectric response, usually omitted in first-principles studies, can be comparable in magnitude to that mediated by lattice distortions, even for materials in which responses are strong. Using a self-consistent Zeeman response to an applied magnetic field for noncollinear electron spins, we show how electric polarization emerges in linear magnetoelectrics through both electronic- and lattice-mediated components -- in analogy with the high- and low-frequency dielectric response to an electric field. The approach we use is conceptually and computationally simple, and can be applied to study both linear and non-linear responses to magnetic fields., Comment: 5 pages, 3 figures

Published
2009
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results