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1. Quantum-Centric Study of Methylene Singlet and Triplet States

Author

Liepuoniute, Ieva, Doney, Kirstin D., Robledo-Moreno, Javier, Job, Joshua A., Friend, Will S., and Jones, Gavin O.

Subjects
Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics
Abstract

This study explores the electronic structure of the CH$_2$ molecule, modeled as a (6e, 23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and combustion chemistry. We focused on calculating the dissociation energies for CH$_2$ in the ground state triplet and the first excited state singlet, applying the Sample-based Quantum Diagonalization (SQD) method within a quantum-centric supercomputing framework. We evaluated the ability of SQD to provide accurate results compared to Selected Configuration Interaction (SCI) calculations and experimental values for the singlet-triplet gap. To our knowledge, this is the first study of an open-shell system, such as the CH$_2$ triplet, using SQD. To obtain accurate energy values, we implemented post-SQD orbital optimization and employed a warm-start approach using previously converged states. While the results for the singlet state dissociation were only a few milli-Hartrees from the SCI reference values, the triplet state exhibited greater variability. This discrepancy likely arises from differences in bit-string handling within the SQD method for open- versus closed-shell systems, as well as the inherently complex wavefunction character of the triplet state. The SQD-calculated singlet-triplet energy gap matched well with experimental and SCI values. This study enhances our understanding of the SQD method for open-shell systems and lays the groundwork for future applications in large-scale electronic structure studies using quantum algorithms.

Published
2024

2. Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods

Author

Wang, Qiaohong, Agarawal, Valay, Hermes, Matthew R., Motta, Mario, Rice, Julia E., Jones, Gavin O., and Gagliardi, Laura

Subjects
Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons
Abstract

Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic excited states are involved. Multireference methods such as complete active space self-consistent field (CASSCF) can handle these multiconfigurational situations. However, even if the size of needed active space is affordable, in many cases the active space does not change consistently from reactant to product, causing discontinuities in the potential energy surface. The localized active space SCF (LASSCF) is a cheaper alternative to CASSCF for strongly correlated systems with weakly correlated fragments. The method is used for the first time to study a chemical reaction, namely the bond dissociation of a mono-, di-, and triphenylsulfonium cation. LASSCF calculations generate smooth potential energy scans more easily than the corresponding, more computationally expensive, CASSCF calculations, while predicting similar bond dissociation energies. Our calculations suggest a homolytic bond cleavage for di- and triphenylsulfonium, and a heterolytic pathway for monophenylsulfonium.

Published
2024

3. Simulation of a Diels-Alder Reaction on a Quantum Computer

Author

Liepuoniute, Ieva, Motta, Mario, Pellegrini, Thaddeus, Rice, Julia E., Gujarati, Tanvi P., Gil, Sofia, and Jones, Gavin O.

Subjects
Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics
Abstract

The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating chemical reactions. Our specific goal is to calculate the activation barrier of a reaction between ethylene and cyclopentadiene forming a transition state. To achieve this goal, we use quantum algorithms for near-term quantum hardware (entanglement forging and quantum subspace expansion) and classical post-processing (many-body perturbation theory) in concert. We conduct simulations on IBM quantum hardware using up to 8 qubits, and compute accurate activation barriers in the reaction between cyclopentadiene and ethylene by accounting for both static and dynamic electronic correlation. This work illustrates a hybrid quantum-classical computational workflow to study chemical reactions on near-term quantum devices, showcasing the potential of quantum algorithms and hardware in accurately calculating activation barriers.

Published
2024
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4. Towards quantum-enabled cell-centric therapeutics

Author

Basu, Saugata, Born, Jannis, Bose, Aritra, Capponi, Sara, Chalkia, Dimitra, Chan, Timothy A, Doga, Hakan, Flother, Frederik F., Getz, Gad, Goldsmith, Mark, Gujarati, Tanvi, Guzman-Saenz, Aldo, Iliopoulos, Dimitrios, Jones, Gavin O., Knecht, Stefan, Madan, Dhiraj, Maniscalco, Sabrina, Mariella, Nicola, Morrone, Joseph A., Najafi, Khadijeh, Pati, Pushpak, Platt, Daniel, Rapsomaniki, Maria Anna, Ray, Anupama, Rhrissorrakrai, Kahn, Shehab, Omar, Tavernelli, Ivano, Tolunay, Meltem, Utro, Filippo, Woerner, Stefan, Zhuk, Sergiy, Garcia, Jeannette M., and Parida, Laxmi

Subjects
Quantum Physics, Quantitative Biology - Quantitative Methods
Abstract

In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future quantum computers will be capable of performing simulations for natural science applications, operations research, and machine learning at scales mostly inaccessible to classical computers. Whereas the impact of quantum computing has already started to be recognized in fields such as cryptanalysis, natural science simulations, and optimization among others, very little is known about the full potential of quantum computing simulations and machine learning in the realm of healthcare and life science (HCLS). Herein, we discuss the transformational changes we expect from the use of quantum computation for HCLS research, more specifically in the field of cell-centric therapeutics. Moreover, we identify and elaborate open problems in cell engineering, tissue modeling, perturbation modeling, and bio-topology while discussing candidate quantum algorithms for research on these topics and their potential advantages over classical computational approaches., Comment: 6 figures

Published
2023

5. Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

Author

Motta, Mario, Jones, Gavin O., Rice, Julia E., Gujarati, Tanvi P., Sakuma, Rei, Liepuoniute, Ieva, Garcia, Jeannette M., and Ohnishi, Yu-ya

Subjects
Quantum Physics
Abstract

The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant molecular fragmentation pathways in photo-dissociation experiments of light-sensitive compounds, like sulfonium-based photo-acid generators used in photolithography. Here we simulate the static and dynamic electronic structure of the H$_3$S$^+$ molecule, taken as a minimal model of a triply-bonded sulfur cation, on a superconducting quantum processor of the IBM Falcon architecture. To this end, we generalize a qubit reduction technique termed entanglement forging or EF [A. Eddins et al., Phys. Rev. X Quantum, 3, 010309 (2022)], currently restricted to the evaluation of ground-state energies, to the treatment of molecular properties. While, in a conventional quantum simulation, a qubit represents a spin-orbital, within EF a qubit represents a spatial orbital, reducing the number of required qubits by half. We combine the generalized EF with quantum subspace expansion [W. Colless et al, Phys. Rev. X 8, 011021 (2018)], a technique used to project the time-independent Schrodinger equation for ground and excited states in a subspace. To enable experimental demonstration of this algorithmic workflow, we deploy a sequence of error-mitigation techniques. We compute dipole structure factors and partial atomic charges along the ground- and excited-state potential energy curves, revealing the occurrence of homo- and heterolytic fragmentation. This study is an important step toward the computational description of photo-dissociation on near-term quantum devices, as it can be generalized to other photodissociation processes and naturally extended in different ways to achieve more realistic simulations., Comment: 13 pages, 7 figures

Published
2022
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6. Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods.

Author

Wang, Qiaohong, Agarawal, Valay, Hermes, Matthew R., Motta, Mario, Rice, Julia E., Jones, Gavin O., and Gagliardi, Laura

Subjects
CHEMICAL reactions, POTENTIAL energy surfaces, CHEMICAL models, SCISSION (Chemistry), EXCITED states
Abstract

Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction and when electronic excited states are involved. Multireference methods, such as complete active space self-consistent field (CASSCF), can handle these multiconfigurational situations. However, even if the size of the needed active space is affordable, in many cases, the active space does not change consistently from reactant to product, causing discontinuities in the potential energy surface. The localized active space SCF (LASSCF) is a cheaper alternative to CASSCF for strongly correlated systems with weakly correlated fragments. The method is used for the first time to study a chemical reaction, namely the bond dissociation of a mono-, di-, and triphenylsulfonium cation. LASSCF calculations generate smooth potential energy scans more easily than the corresponding, more computationally expensive CASSCF calculations while predicting similar bond dissociation energies. Our calculations suggest a homolytic bond cleavage for di- and triphenylsulfonium and a heterolytic pathway for monophenylsulfonium. [ABSTRACT FROM AUTHOR]

Published
2024
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7. Quantum-Classical Computational Molecular Design of Deuterated High-Efficiency OLED Emitters

Author

Gao, Qi, Jones, Gavin O., Sugawara, Michihiko, Kobayashi, Takao, Yamashita, Hiroki, Kawaguchi, Hideaki, Tanaka, Shu, and Yamamoto, Naoki

Subjects
Quantum Physics, Physics - Applied Physics
Abstract

This study describes a hybrid quantum-classical computational approach for designing synthesizable deuterated $Alq_3$ emitters possessing desirable emission quantum efficiencies (QEs). This design process has been performed on the tris(8-hydroxyquinolinato) ligands typically bound to aluminum in $Alq_3$. It involves a multi-pronged approach which first utilizes classical quantum chemistry to predict the emission QEs of the $Alq_3$ ligands. These initial results were then used as a machine learning dataset for a factorization machine-based model which was applied to construct an Ising Hamiltonian to predict emission quantum efficiencies on a classical computer. We show that such a factorization machine-based approach can yield accurate property predictions for all 64 deuterated $Alq_3$ emitters with 13 training values. Moreover, another Ising Hamiltonian could be constructed by including synthetic constraints which could be used to perform optimizations on a quantum simulator and device using the variational quantum eigensolver (VQE) and quantum approximate optimization algorithm (QAOA) to discover a molecule possessing the optimal QE and synthetic cost. We observe that both VQE and QAOA calculations can predict the optimal molecule with greater than 0.95 probability on quantum simulators. These probabilities decrease to 0.83 and 0.075 for simulations with VQE and QAOA, respectively, on a quantum device, but these can be improved to 0.90 and 0.084 by mitigating readout error. Application of a binary search routine on quantum devices improves these results to a probability of 0.97 for simulations involving VQE and QAOA., Comment: 13 pages, 10 figures

Published
2021
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8. Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters

Author

Gao, Qi, Jones, Gavin O., Motta, Mario, Sugawara, Michihiko, Watanabe, Hiroshi C., Kobayashi, Takao, Watanabe, Eriko, Ohnishi, Yu-ya, Nakamura, Hajime, and Yamamoto, Naoki

Subjects
Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics
Abstract

A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 ($\Delta E_{st}$) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 16 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing error mitigation by state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 3 mHa with respect to exact values. Consequently, excellent agreement could be found between values of $\Delta E_{st}$ predicted by quantum simulations and those found in experiments., Comment: 18 pages, 14 figures

Published
2020
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9. Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices

Author

Gao, Qi, Nakamura, Hajime, Gujarati, Tanvi P., Jones, Gavin O., Rice, Julia E., Wood, Stephen P., Pistoia, Marco, Garcia, Jeannette M., and Yamamoto, Naoki

Subjects
Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics
Abstract

Currently available noisy intermediate-scale quantum (NISQ) devices are limited by the number of qubits that can be used for quantum chemistry calculations on molecules. We show herein that the number of qubits required for simulations on a quantum computer can be reduced by limiting the number of orbitals in the active space. Thus, we have utilized ans\"atze that approximate exact classical matrix eigenvalue decomposition methods (Full Configuration Interaction). Such methods are appropriate for computations with the Variational Quantum Eigensolver algorithm to perform computational investigations on the rearrangement of the lithium superoxide dimer with both quantum simulators and quantum devices. These results demonstrate that, even with a limited orbital active space, quantum simulators are capable of obtaining energy values that are similar to the exact ones. However, calculations on quantum hardware underestimate energies even after the application of readout error mitigation.

Published
2019
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10. Oxygen Assisted Lithium‐Iodine Batteries: Towards Practical Iodine Cathodes and Viable Lithium Metal Protection Strategies

Author

Maxwell J. Giammona, Jangwoo Kim, Yumi Kim, Phillip Medina, Khanh Nguyen, Holt Bui, Gavin O. Jones, Andy T. Tek, Linda Sundberg, Anthony Fong, and Young‐Hye La

Subjects
lithium metal anode, lithium‐iodine batteries, oxygen, solid‐electrolyte interphase, Physics, QC1-999, Technology
Abstract

Abstract Rechargeable batteries with iodine‐based cathodes have recently been the subject of significant interest due to the moderately high theoretical specific energy (≈600 Wh kg−1) and high‐rate capability (>5 C) of the iodine cathode. Progress however has been impeded by the relatively low iodine contents of reported iodine‐based cathodes. This is likely due to high rates of poly‐iodide shuttling and cell instability that takes place at higher cell loadings. To reinforce the lithium metal anode, oxygen gas is introduced in the cells, which leads to a more robust solid‐electrolyte interphase (SEI) layer, improving cell stability. This oxygen‐assisted lithium‐iodine (OALI) battery overcomes many of the shortcomings of other reported lithium‐iodine batteries by utilizing a simple to fabricate lithium iodide (LiI) on activated carbon cathode with cell operating under an oxygen containing atmosphere to realize high‐rate capability (>50 mA cm−2) and high areal capacity (>12 mAh cm−2).

Published
2023
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11. Ion-Pairing Limits Crystal Growth in Metal-Oxygen Batteries

Author

Aetukuri, Nagaphani B., Jones, Gavin O., Thompson, Leslie E., Ozgit-Akgun, Cagla, Akca, Esin, Demirci, Gökhan, Kim, Ho-Cheol, Bethune, Donald S, Virwani, Kumar, and Wallraff, Gregory M

Subjects
Condensed Matter - Materials Science, Physics - Chemical Physics
Abstract

Aprotic alkali metal-oxygen batteries are widely considered to be promising high specific energy alternatives to Li-ion batteries. The growth and dissolution of alkali metal oxides such as Li2O2 in Li-O2 batteries and NaO2 and KO2 in Na- and K-O2 batteries, respectively, is central to the discharge and charge processes in these batteries. However, crystal growth and dissolution of the discharge products, especially in aprotic electrolytes, is poorly understood. In this work, we chose the growth of NaO2 in Na-O2 batteries as a model system and show that there is a strong correlation between the electrolyte salt concentration and the NaO2 crystal size. With a combination of experiments and theory, we argue that the correlation is a direct manifestation of the strong cation-anion interactions leading to decreased crystal growth rate at high salt concentrations. Further, we propose and experimentally demonstrate that cation-coordinating crown molecules are suitable electrochemically stable electrolyte additives that weaken ion-pairing and enhance discharge capacities in metal-oxygen batteries while not negatively affecting their rechargeability., Comment: 13 Pages, 4 Figures, 14 pages of Supplementary Information

Published
2018
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12. Quantum-Classical Computational Molecular Design of Deuterated High-Efficiency OLED Emitters

Author

Qi Gao, Gavin O. Jones, Takao Kobayashi, Michihiko Sugawara, Hiroki Yamashita, Hideaki Kawaguchi, Shu Tanaka, and Naoki Yamamoto

Subjects
Electronic computers. Computer science, QA75.5-76.95
Abstract

This paper describes a hybrid quantum-classical computational approach to designing synthesizable deuterated tris(8-hydroxyquinolinato) aluminum (Alq3) emitters with desirable emission quantum efficiency (QE). This multi-pronged approach first uses classical quantum chemistry to create a machine learning dataset, which is then used to construct an Ising Hamiltonian by a factorization-machine-based model to predict the QEs of Alq3 emitters. Finally, the Ising Hamiltonian is applied to perform simulations using the variational quantum eigensolver (VQE) and quantum approximate optimization algorithm (QAOA) on a quantum device to discover molecules with optimal QE. Moreover, to improve the simulations on the noisy quantum device, we developed the recursive probabilistic variable elimination method, which recursively eliminates qubits depending on the probability that each qubit has a binary value. We demonstrated that the accuracy of VQE and QAOA optimized for a noisy device can be improved from a probability of 0.075 to 0.97.

Published
2023
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14. Symptomatic subsegmental versus more central pulmonary embolism: Clinical outcomes during anticoagulation

Author

Fernández‐Capitán, Carmen, Rodriguez Cobo, Ana, Jiménez, David, Madridano, Olga, Ciammaichella, Maurizio, Usandizaga, Esther, Otero, Remedios, Di Micco, Pierpaolo, Moustafa, Farès, Monreal, Manuel, Adarraga, M.D., Aibar, M.A., Alfonsa, M., Arcelus, J.I., Azcarate‐Agüero, P., Ballaz, A., Baños, P., Barba, R., Barrón, M., Barrón‐Andrés, B., Bascuñana, J., Blanco‐Molina, A., Camón, A.M., Chasco, L., Cruz, A.J., del Pozo, R., de Miguel, J., del Toro, J., Díaz‐Pedroche, M.C., Díaz‐Peromingo, J.A., Escribano, J.C., Falgá, C., Fernández‐Aracil, C., Fidalgo, M.A., Font, C., Font, L., García, M.A., García‐Bragado, F., García‐Morillo, M., García‐Raso, A., García‐Sánchez, A.I., Gavín, O., Gaya, I., Gómez, C., Gómez, V., González, J., Grau, E., Guijarro, R., Gutiérrez, J., Hernández‐Comes, G., Hernández‐Blasco, L., Hernando, E., Jara‐Palomares, L., Jaras, M.J., Jiménez, D., Joya, M.D., Lima, J., Llamas, P., Lobo, J.L., López‐Reyes, R., López‐Sáez, J.B., Lorente, M.A., Lorenzo, A., Lumbierres, M., Maestre, A., Marchena, P.J., Martín‐Martos, F., Martín‐Romero, M., Morales, M.V., Nieto, J.A., Nieto, S., Núñez, A., Núñez, M.J., Odriozola, M., Olivares, M.C., Otalora, S., Pedrajas, J.M., Pellejero, G., Pérez‐Ductor, C., Peris, M.L., Pons, I., Porras, J.A., Ramírez, L., Reig, O., Riera‐Mestre, A., Riesco, D., Rivas, A., Rodríguez‐Dávila, M.A., Rosa, V., Ruiz‐Artacho, P., Sahuquillo, J.C., Sala‐Sainz, M.C., Sampériz, A., Sánchez‐Martínez, R., Soler, S., Sopeña, B., Suriñach, J.M., Tolosa, C., Torres, M.I., Troya, J., Trujillo‐Santos, J., Uresandi, F., Valero, B., Valle, R., Vela, J., Vela, L., Vidal, G., Villalobos, A., Vanassche, T., Vandenbriele, C., Verhamme, P., Yoo, H.H.B., Wells, P., Hirmerova, J., Malý, R., Salgado, E., Bertoletti, L., Bura‐Riviere, A., Falvo, N., Farge‐Bancel, D., Hij, A., Mahé, I., Quere, I., Braester, A., Brenner, B., Ellis, M., Tzoran, I., Antonucci, G., Barillari, G., Bilora, F., Bortoluzzi, C., Bucherini, E., Camerota, A., Cattabiani, C., Dentali, F., Duce, R., Giorgi‐Pierfranceschi, M., Grandone, E., Imbalzano, E., Lessiani, G., Maida, R., Mastroiacovo, D., Pace, F., Pesavento, R., Pesavento, M., Poggio, R., Prandoni, P., Quintavalla, R., Rocci, A., Siniscalchi, C., Tiraferri, E., Tonello, D., Visonà, A., Zalunardo, B., Gibietis, V., Skride, A., Vitola, B., Alatri, A., Bounameaux, H., Calanca, L., and Mazzolai, L.

Published
2021
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15. Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

Author

Qi Gao, Gavin O. Jones, Mario Motta, Michihiko Sugawara, Hiroshi C. Watanabe, Takao Kobayashi, Eriko Watanabe, Yu-ya Ohnishi, Hajime Nakamura, and Naoki Yamamoto

Subjects
Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765
Abstract

Abstract A quantum chemistry study of the first singlet (S 1) and triplet (T 1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S 1 and T 1 (ΔE S T ) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔE S T predicted by quantum simulations and those found in experiments.

Published
2021
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16. Incidence of major adverse cardiovascular events among patients with provoked and unprovoked venous thromboembolism: Findings from the Registro Informatizado de Enfermedad Tromboembólica Registry

Author

Monreal, Manuel, Prandoni, Paolo, Brenner, Benjamin, Farge-Bancel, Dominique, Barba, Raquel, Di Micco, Pierpaolo, Bertoletti, Laurent, Tzoran, Inna, Reis, Abilio, Bounameaux, Henri, Malý, Radovan, Verhamme, Peter, Bosevski, Marijan, Caprini, Joseph A., Bui, Hanh My, Adarraga, M.D., Aibar, M.A., Aibar, J., Amado, C., Arcelus, J.I., Azcarate, P.M., Ballaz, A., Barba, R., Barrón, M., Barrón-Andrés, B., Bascuñana, J., Blanco-Molina, A., Camon, A.M., Carrasco, C., Castro, J., de Ancos, C., del Toro, J., Demelo, P., Díaz-Pedroche, M.C., Díaz-Peromingo, J.A., Díaz-Simón, R., Encabo, M., Falgá, C., Farfán, A.I., Fernández-Capitán, C., Fernández-Criado, M.C., Fidalgo, M.A., Font, C., Font, L., García, M.A., García-Bragado, F., García-Morillo, M., García-Raso, A., Gavín, O., Gaya, I., Gayol, M.C., Gil-Díaz, A., Guirado, L., Gómez, V., González-Martínez, J., Grau, E., Gutiérrez, J., Hernández Blasco, L.M., Iglesias, M., Jara-Palomares, L., Jaras, M.J., Jiménez, D., Jou, I., Joya, M.D., Lalueza, A., Lima, J., Llamas, P., Lobo, J.L., López-Jiménez, L., López-Miguel, P., López-Nuñez, J.J., López-Reyes, R., López-Sáez, J.B., Lorente, M.A., Lorenzo, A., Loring, M., Lumbierres, M., Madridano, O., Maestre, A., Marchena, P.J., Martín-Guerra, J.M., Martín Fernández, M., Mellado, M., Monreal, M., Morales, M.V., Nieto, J.A., Núñez, M.J., Olivares, M.C., Otalora, S., Otero, R., Pedrajas, J.M., Pellejero, G., Pérez-Pinar, M., Pérez-Rus, G., Peris, M.L., Pesce, M.L., Porras, J.A., Rivas, A., Rodríguez-Dávila, M.A., Rodríguez-Fernández, L., Rodríguez-Hernández, A., Rodríguez-Martín, C., Rubio, C.M., Ruiz-Alcaraz, S., Ruiz-Artacho, P., Ruiz-Ruiz, J., Ruiz-Sada, P., Sahuquillo, J.C., Salazar, V., Sampériz, A., Sánchez-Muñoz-Torrero, J.F., Sancho, T., Sanoja, I., Soler, S., Soto, M.J., Suriñach, J.M., Tolosa, C., Torres, M.I., Trujillo-Santos, J., Uresandi, F., Usandizaga, E., Valle, R., Vidal, G., Gutiérrez, P., Vázquez, F.J., Vilaseca, A., Vanassche, T., Vandenbriele, C., Verhamme, P., Hirmerova, J., Malý, R., Salgado, E., Benzidia, I., Bertoletti, L., Bura-Riviere, A., Debourdeau, P., Falvo, N., Farge-Bancel, D., Hij, A., Mahé, I., Moustafa, F., Braester, A., Brenner, B., Ellis, M., Tzoran, I., Barillari, G., Bilora, F., Bortoluzzi, C., Brandolin, B., Bucherini, E., Ciammaichella, M., Dentali, F., Di Micco, P., Grandone, E., Imbalzano, E., Lessiani, G., Maida, R., Mastroiacovo, D., Mumoli, N., Vo Hong, N., Pace, F., Parisi, R., Pesavento, R., Pinelli, M., Prandoni, P., Quintavalla, R., Rocci, A., Siniscalchi, C., Tufano, A., Visonà, A., Skride, A., Sablinskis, K., Sablinskis, M., Bosevski, M., Zdraveska, M., Bounameaux, H., Fresa, M., Ney, B., Mazzolai, L., Caprini, J., Tafur, A., Bui, H.M., Golemi, Iva, Cote, Lauren, Iftikhar, Omer, Tafur, Alfonso, Bikdeli, Behnood, Fernández-Capitán, Carmen, Pedrajas, José María, Otero, Remedios, and Quintavalla, Roberto

Published
2020
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18. The small molecule SERCA activator CDN1163 increases energy metabolism in human skeletal muscle cells

Author

Abel M. Mengeste, Jenny Lund, Parmeshwar Katare, Roya Ghobadi, Hege G. Bakke, Per Kristian Lunde, Lars Eide, Gavin O’ Mahony, Sven Göpel, Xiao-Rong Peng, Eili Tranheim Kase, G. Hege Thoresen, and Arild C. Rustan

Subjects
Obesity, Type 2 diabetes, Skeletal muscle, SERCA, Glucose metabolism, Lipid metabolism, Therapeutics. Pharmacology, RM1-950
Abstract

Background and objective: A number of studies have highlighted muscle-specific mechanisms of thermogenesis involving futile cycling of Ca2+ driven by sarco (endo)plasmic reticulum Ca2+-ATPase (SERCA) and generating heat from ATP hydrolysis to be a promising strategy to counteract obesity and metabolic dysfunction. However, to the best of our knowledge, no experimental studies concerning the metabolic effects of pharmacologically targeting SERCA in human skeletal muscle cells have been reported. Thus, in the present study, we aimed to explore the effects of SERCA-activating compound, CDN1163, on energy metabolism in differentiated human skeletal muscle cells (myotubes). Methods: In this study, we used primary myotube cultures derived from muscle biopsies of the musculus vastus lateralis and musculi interspinales from lean, healthy male donors. Energy metabolism in myotubes was studied using radioactive substrates. Oxygen consumption rate was assessed with the Seahorse XF24 bioanalyzer, whereas metabolic genes and protein expressions were determined by qPCR and immunoblotting, respectively. Results: Both acute (4 ​h) and chronic (5 days) treatment of myotubes with CDN1163 showed increased uptake and oxidation of glucose, as well as complete fatty acid oxidation in the presence of carbonyl cyanide 4-(trifluromethoxy)phenylhydrazone (FCCP). These effects were supported by measurement of oxygen consumption rate, in which the oxidative spare capacity and maximal respiration were enhanced after CDN1163-treatment. In addition, chronic treatment with CDN1163 improved cellular uptake of oleic acid (OA) and fatty acid β-oxidation. The increased OA metabolism was accompanied by enhanced mRNA-expression of carnitine palmitoyl transferase (CPT) 1B, pyruvate dehydrogenase kinase (PDK) 4, as well as increased AMP-activated protein kinase (AMPK)Thr172 phosphorylation. Moreover, following chronic CDN1163 treatment, the expression levels of stearoyl-CoA desaturase (SCD) 1 was decreased together with de novo lipogenesis from acetic acid and formation of diacylglycerol (DAG) from OA. Conclusion: Altogether, these results suggest that SERCA activation by CDN1163 enhances energy metabolism in human myotubes, which might be favourable in relation to disorders that are related to metabolic dysfunction such as obesity and type 2 diabetes mellitus.

Published
2021
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19. Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

Author

Mario Motta, Gavin O. Jones, Julia E. Rice, Tanvi P. Gujarati, Rei Sakuma, Ieva Liepuoniute, Jeannette M. Garcia, and Yu-ya Ohnishi

Subjects
Quantum Physics, FOS: Physical sciences, General Chemistry, Quantum Physics (quant-ph)
Abstract

The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant molecular fragmentation pathways in photo-dissociation experiments of light-sensitive compounds, like sulfonium-based photo-acid generators used in photolithography. Here we simulate the static and dynamical electronic structure of the H$_3$S$^+$ molecule, taken as a minimal model of a triply-bonded sulfur cation, on a superconducting quantum processor of the IBM Falcon architecture. To this end, we generalize a qubit reduction technique termed entanglement forging or EF [A. Eddins et al., Phys. Rev. X Quantum, 2022, 3, 010309], currently restricted to the evaluation of ground-state energies, to the treatment of molecular properties. While in a conventional quantum simulation a qubit represents a spin-orbital, within EF a qubit represents a spatial orbital, reducing the number of required qubits by half. We combine the generalized EF with quantum subspace expansion [W. Colless et al, Phys. Rev. X, 2018, 8, 011021], a technique used to project the time-independent Schrodinger equation for ground and excited states in a subspace. To enable experimental demonstration of this algorithmic workflow, we deploy a sequence of error-mitigation techniques. We compute dipole structure factors and partial atomic charges along the ground- and excited-state potential energy curves, revealing the occurrence of homo- and heterolytic fragmentation. This study is an important step towards the computational description of photo-dissociation on near-term quantum devices, as it can be generalized to other photodissociation processes and naturally extended in different ways to achieve more realistic simulations., 13 pages, 7 figures

Published
2023

20. Clinical outcomes during anticoagulant therapy in fragile patients with venous thromboembolism

Author

Moustafa, Farès, Giorgi Pierfranceschi, Matteo, Di Micco, Pierpaolo, Bucherini, Eugenio, Lorenzo, Alicia, Villalobos, Aurora, Nieto, José A., Valero, Beatriz, Sampériz, Ángel L., Monreal, Manuel, Decousus, Hervé, Prandoni, Paolo, Brenner, Benjamin, Barba, Raquel, Bertoletti, Laurent, Tzoran, Inna, Reis, Abilio, Bosevski, Marijan, Bounameaux, Henri, Malý, Radovan, Wells, Philip, Papadakis, Manolis, Adarraga, MD, Agudo, P, Aibar, MA, Alfonso, M, Arcelus, JI, Ballaz, A, Barba, R, Barrón, M, Barrón‐Andrés, B, Bascuñana, J, Blanco‐Molina, A, Cañas, I, Casado, I, Chic, N, del Pozo, R, del Toro, J, Díaz‐Pedroche, MC, Díaz‐Peromingo, JA, Falgá, C, Fernández‐Aracil, C, Fernández‐Capitán, C, Fidalgo, MA, Font, C, Font, L, Gallego, P, García, MA, García‐Bragado, F, Gavín, O, Gómez, C, Gómez, V, González, J, Grau, E, Grimón, A, Guijarro, R, Guirado, L, Gutiérrez, J, Hernández‐Comes, G, Hernández‐Blasco, L, Jara‐Palomares, L, Jaras, MJ, Jiménez, D, Jiménez, J, Joya, MD, Llamas, P, Lobo, JL, López, P, López‐Jiménez, L, López‐Reyes, R, López‐Sáez, JB, Lorente, MA, Lumbierres, M, Luque, JM, Marchena, PJ, Martín‐Martos, F, Mellado, M, Nieto, S, Núñez, A, Núñez, MJ, Otalora, S, Otero, R, Pedrajas, JM, Pérez, G, Pérez‐Ductor, C, Peris, ML, Pons, I, Porras, JA, Reig, O, Riera‐Mestre, A, Riesco, D, Rivas, A, Rodríguez, M, Rodríguez‐Dávila, MA, Rosa, V, Rosillo‐Hernández, E, Ruiz‐Artacho, P, Ruiz‐Giménez, N, Sahuquillo, JC, Sala‐Sainz, MC, Sánchez‐Martínez, R, Sanz, O, Soler, S, Sopeña, B, Suriñach, JM, Tolosa, C, Torres, MI, Troya, J, Trujillo‐Santos, J, Uresandi, F, Usandizaga, E, Valle, R, Vela, J, Vela, L, Vicente, MP, Xifre, B, Vanassche, T, Verhamme, P, Yoo, HHB, Wells, P, Hirmerova, J, Malý, R, Dulíček, P, Salgado, E, Bertoletti, L, Bura‐Riviere, A, Farge‐Bancel, D, Hij, A, Mahé, I, Merah, A, Braester, A, Brenner, B, Tzoran, I, Antonucci, G, Barillari, G, Bilora, F, Bortoluzzi, C, Brandolin, B, Cattabiani, C, Ciammaichella, M, Dell'Elce, N, Dentali, F, Duce, R, Grandone, E, Imbalzano, E, Lessiani, G, Maida, R, Mastroiacovo, D, Pace, F, Parisi, R, Pellegrinet, M, Pesavento, R, Pinelli, M, Poggio, R, Prandoni, P, Quintavalla, R, Rocci, A, Tiraferri, E, Tonello, D, Tufano, A, Visonà, A, Gibietis, V, Skride, A, Vitola, B, Bosevski, M, Zdraveska, M, Bounameaux, H, and Mazzolai, L

Published
2017
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21. Treatment of Right Heart Thrombi Associated with Acute Pulmonary Embolism

Author

Monreal, Manuel, Decousus, Hervè, Prandoni, Paolo, Brenner, Benjamin, Barba, Raquel, Di Micco, Pierpaolo, Bertoletti, Laurent, Tzoran, Inna, Reis, Abilio, Bosevski, Marijan, Bounameaux, Henri, Malý, Radovan, Wells, Philip, Verhamme, Peter, Adarraga, M.D., Aibar, M.A., Alfonso, M., Arcelus, J.I., Azcarate-Agüero, P.M., Ballaz, A., Barba, R., Barrón, M., Barrón-Andrés, B., Bascuñana, J., Blanco-Molina, A., Cañada, G., Cañas, I., Casado, I., Chic, N., del Pozo, R., del Toro, J., Díaz-Pedroche, M.C., Díaz-Peromingo, J.A., Falgá, C., Fernández-Aracil, C., Fernández-Capitán, C., Fidalgo, M.A., Font, C., Font, L., Gallego, P., García, M.A., García-Bragado, F., García-Brotons, P., Gavín, O., Gómez, C., Gómez, V., González, J., Grau, E., Grimón, A., Guirado, L., Gutiérrez, J., Hernández-Comes, G., Hernández-Blasco, L., Jara-Palomares, L., Jaras, M.J., Jiménez, D., Jiménez, J., Joya, M.D., Llamas, P., Lobo, J.L., López, P., López-Jiménez, L., López-Reyes, R., López-Sáez, J.B., Lorente, M.A., Lorenzo, A., Luque, J.M., Marchena, P.J., Martínez, C., Martín-Martos, F., Monreal, M., Nieto, J.A., Nieto, S., Núñez, A., Núñez, M.J., Otalora, S., Otero, R., Pedrajas, J.M., Pérez, G., Pérez-Ductor, C., Peris, M.L., Pons, I., Porras, J.A., Reig, O., Riera-Mestre, A., Riesco, D., Rivas, A., Rodríguez, M., Rodríguez-Dávila, M.A., Rosa, V., Sahuquillo, J.C., Sala-Sainz, M.C., Sampériz, A., Sánchez-Martínez, R., Sanz, O., Soler, S., Sopeña, B., Suriñach, J.M., Tolosa, C., Torres, M.I., Trujillo-Santos, J., Uresandi, F., Usandizaga, E., Valero, B., Valle, R., Vela, J., Vidal, G., Vilar, C., Xifre, B., Vanassche, T., Verhamme, P., Yoo, H.H.B., Wells, P., Hirmerova, J., Malý, R., Salgado, E., Bertoletti, L., Bura-Riviere, A., Farge-Bancel, D., Hij, A., Mahé, I., Merah, A., Moustafa, F., Braester, A., Brenner, B., Tzoran, I., Antonucci, G., Barillari, G., Bilora, F., Bonanome, A., Bortoluzzi, C., Brandolin, B., Ciammaichella, M., De Ciantis, P., Dentali, F., Di Micco, P., Duce, R., Giorgi-Pierfranceschi, M., Grandone, E., Imbalzano, E., Lessiani, G., Maida, R., Mastroiacovo, D., Pace, F., Parisi, R., Pesavento, R., Pinelli, M., Poggio, R., Prandoni, P., Quintavalla, R., Rocci, A., Tiraferri, E., Tonello, D., Tufano, A., Venturelli, U., Visonà, A., Gibietis, V., Skride, A., Vitola, B., Bosevski, M., Zdraveska, M., Bounameaux, H., Mazzolai, L., Barrios, Deisy, Chavant, Jeremy, Jiménez, David, Rosa-Salazar, Vladimir, Muriel, Alfonso, Viallon, Alain, Fernández-Capitán, Carmen, and Yusen, Roger D.

Published
2017
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22. Organocatalyzed synthesis of fluorinated poly(aryl thioethers)

Author

Nathaniel H. Park, Gabriel dos Passos Gomes, Mareva Fevre, Gavin O. Jones, Igor V. Alabugin, and James L. Hedrick

Subjects
Science
Abstract

Fluorinated poly(aryl thioethers), unlike their poly(aryl ethers) counterparts, have received little attention despite excellent physical properties displayed by many polysulfides. Here the authors show a highly efficient route to fluorinated poly(aryl thioethers) via an organocatalyzed nucleophilic aromatic substitution of silyl-protected dithiols.

Published
2017
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25. A Cation-Dependent Dual Activation Motif for Anionic Ring-Opening Polymerization of Cyclic Esters

Author

Caleb N. Jadrich, Vince E. Pane, Binhong Lin, Gavin O. Jones, James L. Hedrick, Nathaniel H. Park, and Robert M. Waymouth

Subjects
Anions, Lactones, Colloid and Surface Chemistry, Cations, Esters, General Chemistry, Biochemistry, Catalysis, Polymerization
Abstract

A new organocatalyst for the ring-opening polymerization of lactones has been identified. Under the tested conditions, the anions of 2,2'-bisindole promote fast, living polymerizations (as short as 10 ms) which are selective for chain elongation over transesterification (Đ ≤ 1.1). While structurally related to (thio)urea anion catalysts, anions of 2,2'-bisindole activate the monomer via the counterion rather than through hydrogen bonding. This new activation motif enables modulation of the polymerization rate by 2 orders of magnitude by changing the counterion.

Published
2022

29. Subsequent arterial ischemic events in patients receiving anticoagulant therapy for venous thromboembolism

Author

Arcelus, J.I., Arroyo, M., Ballaz, A., Barba, R., Barrón, M., Barrón-Andrés, B., Bascuñana, J., Bedate, P., Blanco-Molina, A., Bueso, T., Casado, I., del Molino, F., del Toro, J., Falgá, C., Fernández-Capitán, C., Font, C., Fuentes, M.I., Gallego, P., García-Bragado, F., Gavín, O., Gómez, V., González, J., González-Bachs, E., Grau, E., Guil, M., Guijarro, R., Gutiérrez, J., Hernández, L., Hernández-Huerta, S., Jara-Palomares, L., Jaras, M.J., Jiménez, D., Lecumberri, R., Lobo, J.L., López-Jiménez, L., López-Sáez, J.B., Lorente, M.A., Lorenzo, A., Luque, J.M., Madridano, O., Macià, M., Maestre, A., Marchena, P.J., Martín, M., Martín-Villasclaras, J.J., Monreal, M., Mora, J.M., Mosquera, D., Muñoz, F.J., Nauffal, M.D., Nieto, J.A., Núñez, M.J., Ogea, J.L., Otero, R., Pedrajas, J.M., Peris, M.L., Riera-Mestre, A., Rivas, A., Rodríguez-Dávila, M.A., Román, P., Rosa, V., Ruiz, J., Ruiz-Gamietea, A., Ruiz-Giménez, N., Sahuquillo, J.C., Samperiz, A., Sánchez Muñoz-Torrero, J.F., Soler, S., Suriñach, J.M., Tiberio, G., Tilvan, R.M., Tolosa, C., Trujillo, J., Uresandi, F., Valdés, M., Valero, B., Valle, R., Vela, J., Vidal, G., Vilar, C., Villalobos, A., Villalta, J., Malý, R., Hirmerova, J., Miklo sová, M., Salgado, E., Bertoletti, L., Bura-Riviere, A., Farge-Bancel, D., Mahe, I., Merah, A., Quere, I., Schellong, S., Babalis, D., Papadakis, M., Tzinieris, I., Braester, A., Brenner, B., Tzoran, I., Zeltser, D., Barillari, G., Ciammaichella, M., Di Micco, P., Duce, R., Maida, R., Dalla Valle, F., Piovella, C., Poggio, R., Prandoni, P., Quintavalla, R., Rota, L., Schenone, A., Tiraferri, E., Tonello, D., Tufano, A., Visonà, A., Zalunardo, B., Fernandes, M., Gonçalves, F., Santos, M., Saraiva, M., Sousa, R., Bosevski, M., Kovacevic, D., Alatri, A., Aujeski, D., Bounameaux, H., Calanca, L., Mazzolai, L., Madridano, Olga, del Toro, Jorge, Lorenzo, Alicia, Martín, Mar, Gómez Cerezo, Jorge, Hernández, Luis, Prandoni, Paolo, and Monreal, Manuel

Published
2015
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33. Polymerizing Base Sensitive Cyclic Carbonates Using Acid Catalysis

Author

Daniel J. Coady, Haritz Sardon, Gavin O. Jones, Robert M. Waymouth, Julia E. Rice, Yi Yan Yang, Amanda C. Engler, James L. Hedrick, and Hans W. Horn

Subjects
chemistry.chemical_classification, Polymers and Plastics, Molecular model, Hydrogen bond, Organic Chemistry, Combinatorial chemistry, Inorganic Chemistry, chemistry.chemical_compound, Acid strength, Acid catalysis, Monomer, chemistry, Polymerization, Materials Chemistry, Carbonate, Organic chemistry, Bifunctional
Abstract

Organic acids were explored as a means to expand the library of cyclic carbonate monomers capable of undergoing controlled ring-opening polymerization. Various nitrogenous bases have proven incredibly adept at polymerizing cyclic carbonates; however, their use has largely precluded monomers with an acidic proton. Molecular modeling of acid catalysis provided new mechanistic insight, wherein a bifunctional activation pathway was calculated. Depending on acid structure, modeling experiments showed both monomer carbonyls and propagating hydroxyl groups undergo hydrogen bonding activation. The dual activation mechanism suggests acid strength, as well as conjugate base effects, play vital roles in catalyzing cyclic carbonate polymerizations. Moreover, the use of acid catalysis was shown to be compatible with amide-containing monomers while promoting controlled polymerizations.

Published
2022

34. Catalyst Chelation Effects in Organocatalyzed Ring-Opening Polymerization of Lactide

Author

James L. Hedrick, Alshakim Nelson, Hans W. Horn, Amanda C. Engler, Daniel J. Coady, Krishna M. Bajjuri, Gavin O. Jones, Julia E. Rice, and Kazuki Fukushima

Subjects
chemistry.chemical_classification, Lactide, Polymers and Plastics, Organic Chemistry, Dispersity, Polymer, Ring-opening polymerization, Catalysis, Inorganic Chemistry, chemistry.chemical_compound, chemistry, Polymerization, Materials Chemistry, Organic chemistry, Chelation, Alkyl
Abstract

(−)-Sparteine is a proven organocatalyst for the ring-opening polymerization (ROP) of l-lactide, which affords polymers of controlled molecular weight and narrow polydispersity. The recent worldwide shortage of (−)-sparteine has necessitated the identification of simple and cost-effective replacement ROP catalysts. A series of commercially available molecules was first identified through molecular modeling and then subsequently investigated for polymerizing l-lactide. The modeling proved very useful at predicting spatial relationships and nitrogen geometries that greatly aided in the rapid identification of various alkyl amines as alternative organocatalysts.

Published
2022

36. Formation of bis-benzimidazole and bis-benzoxazole through organocatalytic depolymerization of poly(ethylene terephthalate) and its mechanism

Author

James L. Hedrick, Julia E. Rice, Takashi Kato, Hans W. Horn, Kazuki Fukushima, and Gavin O. Jones

Subjects
Polymers and Plastics, Depolymerization, Organic Chemistry, Superbase, Bioengineering, Transesterification, Benzoxazole, Biochemistry, Combinatorial chemistry, chemistry.chemical_compound, chemistry, Nucleophile, Amide, Nucleophilic substitution, Bifunctional
Abstract

Environmental remediation through the recycling and upcycling of waste plastics is an urgent global concern. Accordingly, we herein demonstrate the organocatalyzed depolymerization of poly(ethylene terephthalate) (PET) with o-phenylenediamine (OPD) and 2-aminophenol (2AP) to form bis-benzimidazole and bis-benzoxazole, which can potentially be applied to the production of medicines, high-performance polymers, and organic electronics. Although high-temperature treatment at 190 °C was required, the neutral superbase 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) successfully facilitated two nucleophilic substitution reactions in one-pot, i.e., amidation or transesterification of PET followed by heterocycle formation to the amide or ester group. Theoretical studies with B3LYP density functional theory were performed for model reactions using methyl benzoate (MB) and OPD or 2AP. Consequently, we revealed that amidation favorably proceeds in the first depolymerization step and that the heterocycle formation predominantly results from nucleophilic attack to the amide intermediate by the anilinic NH2 or phenolic OH with the assistance of TBD. We also found that multiple hydrogen-bonding activations involving the bifunctional nature of TBD and the bidentate interactions of nucleophilic reagents such as OPD and 2AP with carbonyl oxygen atoms enable the one-pot formation of benzimidazoles and benzoxazoles from PET. Thus, this study not only demonstrates a new valuable method for upcycling of PET, but also offers a new synthetic route to benzimidazoles and benzoxazoles.

Published
2020

39. Outcome of Patients with Venous Thromboembolism and Factor V Leiden or Prothrombin 20210 Carrier Mutations During the Course of Anticoagulation

Author

Decousus, Hervé, Prandoni, Paolo, Brenner, Benjamin, Barba, Raquel, Di Micco, Pierpaolo, Bertoletti, Laurent, Tzoran, Inna, Reis, Abilio, Bosevski, Marijan, Bounameaux, Henri, Malý, Radovan, Wells, Philip, Papadakis, Manolis, Adarraga, M.D., Aibar, M.A., Alfonso, M., Arcelus, J.I., Barba, R., Barrón, M., Barrón-Andrés, B., Bascuñana, J., Blanco-Molina, A., Bueso, T., Cañada, G., Cañas, I., Chic, N., del Pozo, R., del Toro, J., Díaz-Pedroche, M.C., Díaz-Peromingo, J.A., Falgá, C., Fernández-Capitán, C., Fidalgo, M.A., Font, C., Font, L., Gallego, P., García, A., García, M.A., García-Bragado, F., García-Brotons, P., Gavín, O., Gómez, C., Gómez, V., González, J., González-Marcano, D., Grau, E., Grimón, A., Guijarro, R., Gutiérrez, J., Hernández-Comes, G., Hernández-Blasco, L., Hermosa-Los Arcos, M.J., Jara-Palomares, L., Jaras, M.J., Jiménez, D., Joya, M.D., Llamas, P., Lecumberri, R., Lobo, J.L., López, P., López-Jiménez, L., López-Reyes, R., López-Sáez, J.B., Lorente, M.A., Lorenzo, A., Maestre, A., Marchena, P.J., Martín-Martos, F., Monreal, M., Nieto, J.A., Nieto, S., Núñez, A., Núñez, M.J., Odriozola, M., Otero, R., Pedrajas, J.M., Pérez, G., Pérez-Ductor, C., Peris, M.L., Porras, J.A., Reig, O., Riera-Mestre, A., Riesco, D., Rivas, A., Rodríguez, C., Rodríguez-Dávila, M.A., Rosa, V., Ruiz-Giménez, N., Sahuquillo, J.C., Sala-Sainz, M.C., Sampériz, A., Sánchez-Martínez, R., Sánchez Simón-Talero, R., Sanz, O., Soler, S., Suriñach, J.M., Torres, M.I., Trujillo-Santos, J., Uresandi, F., Valero, B., Valle, R., Vela, J., Vicente, M.P., Villalobos, A., Vanassche, T., Verhamme, P., Wells, P., Hirmerova, J., Malý, R., Tomko, T., del Pozo, G., Salgado, E., Sánchez, G.T., Bertoletti, L., Bura-Riviere, A., Mahé, I., Merah, A., Moustafa, F., Papadakis, M., Braester, A., Brenner, B., Tzoran, I., Antonucci, G., Barillari, G., Bilora, F., Bortoluzzi, C., Cattabiani, C., Ciammaichella, M., Di Biase, J., Di Micco, P., Duce, R., Ferrazzi, P., Giorgi-Pierfranceschi, M., Grandone, E., Imbalzano, E., Lodigiani, C., Maida, R., Mastroiacovo, D., Pace, F., Pesavento, R., Pinelli, M., Poggio, R., Prandoni, P., Rota, L., Tiraferri, E., Tonello, D., Tufano, A., Visonà, A., Zalunardo, B., Gibietis, V., Skride, A., Vitola, B., Monteiro, P., Ribeiro, J.L., Sousa, M.S., Bosevski, M., Zdraveska, M., Bounameaux, H., Calanca, L., Erdmann, A., Mazzolai, L., Fidalgo, Ángeles, Rivas, Agustina, Wells, Philip S., Gavín, Olga, Adarraga, María Dolores, Moustafa, Farès, and Monreal, Manuel

Published
2017
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40. D-dimer levels and risk of recurrence following provoked venous thromboembolism: findings from the RIETE registry

Author

Avnery, O., Martin, M., Bura-Riviere, A., Barillari, G., Mazzolai, L., Mahe, I., Marchena, P. J., Verhamme, P., Monreal, M., Ellis, M. H., Adarraga, M. D., Aibar, M. A., Aibar, J., Amado, C., Arcelus, J. I., Ballaz, A., Barba, R., Barron, M., Barron-Andres, B., Bascunana, J., Ina, A., Camon, A. M., Canas, I., Carrasco, C., Castro, J., de Ancos, C., del Toro, J., Demelo, P., Diaz-Peromingo, J. A., Falga, C., Farfan, A. I., Fernandez-Capitan, C., Fernandez-Criado, M. C., Fernandez-Nunez, S., Fidalgo, M. A., Font, C., Font, L., Freire, M., Gallego, M., Garcia, M. A., Garcia-Bragado, F., Garcia-Morillo, M., Garcia-Raso, A., Gavin, O., Gayol, M. C., Gil-Diaz, A., Gomez, V., Gomez-Cuervo, C., Gonzalez-Martinez, J., Grau, E., Gutierrez, J., Hernandez-Blasco, L. M., Iglesias, M., Jara-Palomares, L., Jaras, M. J., Jimenez, R., Jimenez-Castro, D., Jimenez-Lopez, J., Joya, M. D., Lima, J., Llamas, P., Lobo, J. L., Lopez-Jimenez, L., Lopez-Miguel, P., Lopez-Nunez, J. J., Lopez-Reyes, R., Lopez-Saez, J. B., Lorente, M. A., Lorenzo, A., Loring, M., Madridano, O., Maestre, A., Martin del Pozo, M., Martin-Guerra, J. M., Martin-Romero, M., Mellado, M., Morales, M. V., Munoz, N., Nieto-Cabrera, M. A., Nieto-Rodriguez, J. A., Nunez-Ares, A., Nunez, M. J., Olivares, M. C., Otalora, S., Otero, R., Pedrajas, J. M., Pellejero, G., Perez-Rus, G., Peris, M. L., Porras, J. A., Rivas, A., Rodriguez-Davila, M. A., Rodriguez-Hernandez, A., Rubio, C. M., Ruiz-Artacho, P., Ruiz-Ruiz, J., Ruiz-Torregrosa, P., Ruiz-Sada, P., Sahuquillo, J. C., Salazar, V., Samperiz, A., Sanchez-Munoz-Torrero, J. F., Sancho, T., Soler, S., Sopena, B., Surinach, J. M., Tolosa, C., Torres, M. I., Trujillo-Santos, J., Uresandi, F., Valle, R., Vidal, G., Villares, P., Gutierrez, P., Vazquez, F. J., Vilaseca, A., Vanassche, T., Vandenbriele, C., Hirmerova, J., Maly, R., Salgado, E., Benzidia, I., Bertoletti, L., Debourdeau, P., Farge-Bancel, D., Hij, A., Moustafa, F., Schellong, S., Braester, A., Brenner, B., Tzoran, I., Sharif-Kashani, B., Bilora, F., Bortoluzzi, C., Bucherini, E., Ciammaichella, M., Dentali, F., Di Micco, P., Di Pangrazio, M., Maida, R., Mastroiacovo, D., Pace, F., Pallotti, G., Parisi, R., Pesavento, R., Prandoni, P., Quintavalla, R., Rocci, A., Siniscalchi, C., Tufano, A., Visona, A., Vo Hong, N., Gibietis, V., Skride, A., Strautmane, S., Bosevski, M., Zdraveska, M., Bounameaux, H., Fresa, M., Ney, B., Caprini, J., Bui, H. M., Pham, K. Q., Avnery, O., Martin, M., Bura-Riviere, A., Barillari, G., Mazzolai, L., Mahe, I., Marchena, P. J., Verhamme, P., Monreal, M., Ellis, M. H., Adarraga, M. D., Aibar, M. A., Aibar, J., Amado, C., Arcelus, J. I., Ballaz, A., Barba, R., Barron, M., Barron-Andres, B., Bascunana, J., Ina, A., Camon, A. M., Canas, I., Carrasco, C., Castro, J., de Ancos, C., del Toro, J., Demelo, P., Diaz-Peromingo, J. A., Falga, C., Farfan, A. I., Fernandez-Capitan, C., Fernandez-Criado, M. C., Fernandez-Nunez, S., Fidalgo, M. A., Font, C., Font, L., Freire, M., Gallego, M., Garcia, M. A., Garcia-Bragado, F., Garcia-Morillo, M., Garcia-Raso, A., Gavin, O., Gayol, M. C., Gil-Diaz, A., Gomez, V., Gomez-Cuervo, C., Gonzalez-Martinez, J., Grau, E., Gutierrez, J., Hernandez-Blasco, L. M., Iglesias, M., Jara-Palomares, L., Jaras, M. J., Jimenez, R., Jimenez-Castro, D., Jimenez-Lopez, J., Joya, M. D., Lima, J., Llamas, P., Lobo, J. L., Lopez-Jimenez, L., Lopez-Miguel, P., Lopez-Nunez, J. J., Lopez-Reyes, R., Lopez-Saez, J. B., Lorente, M. A., Lorenzo, A., Loring, M., Madridano, O., Maestre, A., Martin del Pozo, M., Martin-Guerra, J. M., Martin-Romero, M., Mellado, M., Morales, M. V., Munoz, N., Nieto-Cabrera, M. A., Nieto-Rodriguez, J. A., Nunez-Ares, A., Nunez, M. J., Olivares, M. C., Otalora, S., Otero, R., Pedrajas, J. M., Pellejero, G., Perez-Rus, G., Peris, M. L., Porras, J. A., Rivas, A., Rodriguez-Davila, M. A., Rodriguez-Hernandez, A., Rubio, C. M., Ruiz-Artacho, P., Ruiz-Ruiz, J., Ruiz-Torregrosa, P., Ruiz-Sada, P., Sahuquillo, J. C., Salazar, V., Samperiz, A., Sanchez-Munoz-Torrero, J. F., Sancho, T., Soler, S., Sopena, B., Surinach, J. M., Tolosa, C., Torres, M. I., Trujillo-Santos, J., Uresandi, F., Valle, R., Vidal, G., Villares, P., Gutierrez, P., Vazquez, F. J., Vilaseca, A., Vanassche, T., Vandenbriele, C., Hirmerova, J., Maly, R., Salgado, E., Benzidia, I., Bertoletti, L., Debourdeau, P., Farge-Bancel, D., Hij, A., Moustafa, F., Schellong, S., Braester, A., Brenner, B., Tzoran, I., Sharif-Kashani, B., Bilora, F., Bortoluzzi, C., Bucherini, E., Ciammaichella, M., Dentali, F., Di Micco, P., Di Pangrazio, M., Maida, R., Mastroiacovo, D., Pace, F., Pallotti, G., Parisi, R., Pesavento, R., Prandoni, P., Quintavalla, R., Rocci, A., Siniscalchi, C., Tufano, A., Visona, A., Vo Hong, N., Gibietis, V., Skride, A., Strautmane, S., Bosevski, M., Zdraveska, M., Bounameaux, H., Fresa, M., Ney, B., Caprini, J., Bui, H. M., and Pham, K. Q.

Subjects
0301 basic medicine, Male, Registrie, Multivariate analysis, Enfermedad cardiovascular, 030204 cardiovascular system & hematology, 0302 clinical medicine, Risk Factors, Recurrence, Tromboembolia, Age Factor, Registries, venous thromboembolism recurrence, d-dimer, Hazard ratio, Age Factors, Venous Thromboembolism, Middle Aged, Prognosis, provoked venous thromboembolism, Proteínas, Female, Human, medicine.medical_specialty, Prognosi, Cardiología, Fibrin Fibrinogen Degradation Products, 03 medical and health sciences, Internal medicine, D-dimer, Internal Medicine, medicine, Humans, In patient, Risk factor, Sistema cardiovascular, Pregnancy, business.industry, Risk Factor, Anticoagulant, Anticoagulants, medicine.disease, 030104 developmental biology, Increased risk, Proteína, business, Venous thromboembolism, Fibrin Fibrinogen Degradation Product
Abstract

Background Patients with venous thromboembolism (VTE) secondary to transient risk factors may develop VTE recurrences after discontinuing anticoagulation. Identifying at‐risk patients could help to guide the duration of therapy. Methods We used the RIETE database to assess the prognostic value of d‐dimer testing after discontinuing anticoagulation to identify patients at increased risk for recurrences. Transient risk factors were classified as major (postoperative) or minor (pregnancy, oestrogen use, immobilization or recent travel). Results In December 2018, 1655 VTE patients with transient risk factors (major 460, minor 1195) underwent d‐dimer measurements after discontinuing anticoagulation. Amongst patients with major risk factors, the recurrence rate was 5.74 (95% CI: 3.19–9.57) events per 100 patient‐years in those with raised d‐dimer levels and 2.68 (95% CI: 1.45–4.56) in those with normal levels. Amongst patients with minor risk factors, the rates were 7.79 (95% CI: 5.71–10.4) and 3.34 (95% CI: 2.39–4.53), respectively. Patients with major risk factors and raised d‐dimer levels (n = 171) had a nonsignificantly higher rate of recurrences (hazard ratio [HR]: 2.14; 95% CI: 0.96–4.79) than those with normal levels. Patients with minor risk factors and raised d‐dimer levels (n = 382) had a higher rate of recurrences (HR: 2.34; 95% CI: 1.51–3.63) than those with normal levels. On multivariate analysis, raised d‐dimers (HR: 1.74; 95% CI: 1.09–2.77) were associated with an increased risk for recurrences in patients with minor risk factors, not in those with major risk factors. Conclusions Patients with raised d‐dimer levels after discontinuing anticoagulant therapy for VTE provoked by a minor transient risk factor were at an increased risk for recurrences. Sin financiación 8.989 JCR (2020) Q1, 12/167 Medicine, General & Internal 2.625 SJR (2020) Q1, 9/131 Internal Medicine No data IDR 2020 UEM

Published
2020

41. Contributions of quantum chemistry to the development of ring opening polymerizations and chemical recycling

Author

Gavin O. Jones

Subjects
chemistry.chemical_classification, 010405 organic chemistry, Depolymerization, Organic Chemistry, Polymer, 010402 general chemistry, Ring (chemistry), 01 natural sciences, Biochemistry, Quantum chemistry, 0104 chemical sciences, Catalysis, Polymerization, chemistry, Computational chemistry, Homogeneous, Drug Discovery
Abstract

Quantum chemistry has increasingly become an integral component for the development of homogeneous catalytic processes to form polymers and to break them down. This review examines how quantum chemistry has been utilized to gain insights on mechanisms and selectivities in polymerization and depolymerization reactions by homogeneous catalysts, from some of the earliest uses of theory to the most recent efforts. Key aspects of catalysis by transition-metal catalysts, organocatalytic bases and organic acids will be highlighted.

Published
2019

42. The small molecule SERCA activator CDN1163 increases energy metabolism in human skeletal muscle cells

Author

Sven Göpel, G. Hege Thoresen, Xiao-Rong Peng, Hege G. Bakke, Eili Tranheim Kase, Per Kristian Lunde, Jenny Lund, Lars Eide, Roya Ghobadi, Arild C. Rustan, Gavin O’ Mahony, Parmeshwar B. Katare, and Abel M. Mengeste

Subjects
AMPK, medicine.medical_specialty, Pyruvate dehydrogenase kinase, SERCA, ASM, acid-soluble metabolites, Skeletal muscle, Oxidative phosphorylation, RM1-950, Internal medicine, medicine, OCR, oxygen consumption rate, Obesity, Protein kinase A, SCD1, stearoyl-CoA desaturase 1, Beta oxidation, General Environmental Science, FCCP, 4-(trifluromethoxy)phenylhydrazone, Glucose metabolism, CE, cholesteryl ester, Chemistry, FA, fatty acid, OA, oleic acid, Type 2 diabetes, Metabolism, T2DM, type 2 diabetes mellitus, AMPK, AMP-activated protein kinase, Endocrinology, medicine.anatomical_structure, Lipid metabolism, Lipogenesis, General Earth and Planetary Sciences, Therapeutics. Pharmacology, SERCA, sarco(endo)plasmic reticulum Ca2+-ATPase, DAG, diacylglycerol, Research Paper
Abstract

Background and objective A number of studies have highlighted muscle-specific mechanisms of thermogenesis involving futile cycling of Ca2+ driven by sarco (endo)plasmic reticulum Ca2+-ATPase (SERCA) and generating heat from ATP hydrolysis to be a promising strategy to counteract obesity and metabolic dysfunction. However, to the best of our knowledge, no experimental studies concerning the metabolic effects of pharmacologically targeting SERCA in human skeletal muscle cells have been reported. Thus, in the present study, we aimed to explore the effects of SERCA-activating compound, CDN1163, on energy metabolism in differentiated human skeletal muscle cells (myotubes). Methods In this study, we used primary myotube cultures derived from muscle biopsies of the musculus vastus lateralis and musculi interspinales from lean, healthy male donors. Energy metabolism in myotubes was studied using radioactive substrates. Oxygen consumption rate was assessed with the Seahorse XF24 bioanalyzer, whereas metabolic genes and protein expressions were determined by qPCR and immunoblotting, respectively. Results Both acute (4 ​h) and chronic (5 days) treatment of myotubes with CDN1163 showed increased uptake and oxidation of glucose, as well as complete fatty acid oxidation in the presence of carbonyl cyanide 4-(trifluromethoxy)phenylhydrazone (FCCP). These effects were supported by measurement of oxygen consumption rate, in which the oxidative spare capacity and maximal respiration were enhanced after CDN1163-treatment. In addition, chronic treatment with CDN1163 improved cellular uptake of oleic acid (OA) and fatty acid β-oxidation. The increased OA metabolism was accompanied by enhanced mRNA-expression of carnitine palmitoyl transferase (CPT) 1B, pyruvate dehydrogenase kinase (PDK) 4, as well as increased AMP-activated protein kinase (AMPK)Thr172 phosphorylation. Moreover, following chronic CDN1163 treatment, the expression levels of stearoyl-CoA desaturase (SCD) 1 was decreased together with de novo lipogenesis from acetic acid and formation of diacylglycerol (DAG) from OA. Conclusion Altogether, these results suggest that SERCA activation by CDN1163 enhances energy metabolism in human myotubes, which might be favourable in relation to disorders that are related to metabolic dysfunction such as obesity and type 2 diabetes mellitus., Graphical abstract Image 1, Highlights • CDN1163 induced an increase in glucose and fatty acid metabolism in primary human myotubes. • Myotubes treated with CDN1163 showed lower intramyocellular lipid accumulation and higher rate of β-oxidation. • AMPK activity was upregulated in CDN1163-treated myotubes.

Published
2021

44. Predictors of active cancer thromboembolic outcomes

Author

Tafur, A. J., Caprini, J. A., Cote, L., Trujillo-Santos, J., del Toro, J., Garcia-Bragado, F., Tolosa, C., Barillari, G., Visona, A., Monreal, M., Adarraga, M. D., Aibar, M. A., Alfonso, M., Arcelus, J. I., Ballaz, A., Barba, R., Barron, M., Barrn-Andres, B., Bascunana, J., Blanco-Molina, A., Canas, I., Chic, N., del Pozo, R., Diaz-Pedroche, M. C., Diaz-Peromingo, J. A., Falga, C., Fernandez-Aracil, C., Fernandez-Capitan, C., Fidalgo, M. A., Font, C., Font, L., Gallego, P., Garcia, I., Garcia, M. A., Garcia-Rodenas, M., Gavin, O., Gomez, C., Gomez, V., Gonzalez, J., Grau, E., Grimon, A., Guijarro, R., Guirado, L., Gutierrez, J., Hernandez-Comes, G., Hernandez-Blasco, L., Jara-Palomares, L., Jaras, M. J., Jimenez, D., Jimenez, J., Joya, M. D., Llamas, P., Lobo, J. L., Lopez, P., Lopez-Jimenez, L., Lopez-Reyes, R., Lopez-Saez, J. B., Lorente, M. A., Lorenzo, A., Lumbierres, M., Marchena, P. J., Martin-Martos, F., Mellado, M., Nieto, J. A., Nieto, S., Nunez, A., Nunez, M. J., Otalora, S., Otero, R., Ovejero, A., Pedrajas, J. M., Perez, G., Perez-Ductor, C., Peris, M. L., Pons, I., Porras, J. A., Reig, O., Riera-Mestre, A., Riesco, D., Rivas, A., Rodriguez, M., Rodriguez-Davila, M. A., Rosa, V., Ruiz-Artacho, P., Ruiz-Gimenez, N., Sahuquillo, J. C., Sala-Sainz, M. C., Samperiz, A., Sanchez-Martinez, R., Sanz, O., Soler, S., Sopena, B., Surinach, J. M., Torres, M. I., Uresandi, F., Usandizaga, E., Valero, B., Valle, R., Vela, J., Velez-Mendizabal, E., Vidal, G., Vila, M., Villalobos, A., Xifre, B., Vanassche, T., Verhamme, P., Yoo, H. H. B., Wells, P., Hirmerova, J., Maly, R., Salgado, E., Bertoletti, L., Bura-Riviere, A., Falvo, N., Farge-Bancel, D., Hij, A., Mahe, I., Moustafa, F., Braester, A., Brenner, B., Tzoran, I., Antonucci, G., Bilora, F., Bortoluzzi, C., Brandolin, B., Bucherini, E., Candeloro, G., Cattabiani, C., Ciammaichella, M., Dentali, F., Di Micco, P., Duce, R., Giorgi-Pierfranceschi, M., Grandone, E., Imbalzano, E., Lessiani, G., Maida, R., Mastroiacovo, D., Pace, F., Parisi, R., Pellegrinet, M., Pesavento, R., Pinelli, M., Poggio, R., Prandoni, P., Quintavalla, R., Rocci, A., Tiraferri, E., Tonello, D., Tufano, A., Gibietis, V., Skride, A., Vitola, B., Bosevski, M., Zdraveska, M., Bounameaux, H., Mazzolai, L., Tafur, A. J., Caprini, J. A., Cote, L., Trujillo-Santos, J., del Toro, J., Garcia-Bragado, F., Tolosa, C., Barillari, G., Visona, A., Monreal, M., Adarraga, M. D., Aibar, M. A., Alfonso, M., Arcelus, J. I., Ballaz, A., Barba, R., Barron, M., Barrn-Andres, B., Bascunana, J., Blanco-Molina, A., Canas, I., Chic, N., del Pozo, R., Diaz-Pedroche, M. C., Diaz-Peromingo, J. A., Falga, C., Fernandez-Aracil, C., Fernandez-Capitan, C., Fidalgo, M. A., Font, C., Font, L., Gallego, P., Garcia, I., Garcia, M. A., Garcia-Rodenas, M., Gavin, O., Gomez, C., Gomez, V., Gonzalez, J., Grau, E., Grimon, A., Guijarro, R., Guirado, L., Gutierrez, J., Hernandez-Comes, G., Hernandez-Blasco, L., Jara-Palomares, L., Jaras, M. J., Jimenez, D., Jimenez, J., Joya, M. D., Llamas, P., Lobo, J. L., Lopez, P., Lopez-Jimenez, L., Lopez-Reyes, R., Lopez-Saez, J. B., Lorente, M. A., Lorenzo, A., Lumbierres, M., Marchena, P. J., Martin-Martos, F., Mellado, M., Nieto, J. A., Nieto, S., Nunez, A., Nunez, M. J., Otalora, S., Otero, R., Ovejero, A., Pedrajas, J. M., Perez, G., Perez-Ductor, C., Peris, M. L., Pons, I., Porras, J. A., Reig, O., Riera-Mestre, A., Riesco, D., Rivas, A., Rodriguez, M., Rodriguez-Davila, M. A., Rosa, V., Ruiz-Artacho, P., Ruiz-Gimenez, N., Sahuquillo, J. C., Sala-Sainz, M. C., Samperiz, A., Sanchez-Martinez, R., Sanz, O., Soler, S., Sopena, B., Surinach, J. M., Torres, M. I., Uresandi, F., Usandizaga, E., Valero, B., Valle, R., Vela, J., Velez-Mendizabal, E., Vidal, G., Vila, M., Villalobos, A., Xifre, B., Vanassche, T., Verhamme, P., Yoo, H. H. B., Wells, P., Hirmerova, J., Maly, R., Salgado, E., Bertoletti, L., Bura-Riviere, A., Falvo, N., Farge-Bancel, D., Hij, A., Mahe, I., Moustafa, F., Braester, A., Brenner, B., Tzoran, I., Antonucci, G., Bilora, F., Bortoluzzi, C., Brandolin, B., Bucherini, E., Candeloro, G., Cattabiani, C., Ciammaichella, M., Dentali, F., Di Micco, P., Duce, R., Giorgi-Pierfranceschi, M., Grandone, E., Imbalzano, E., Lessiani, G., Maida, R., Mastroiacovo, D., Pace, F., Parisi, R., Pellegrinet, M., Pesavento, R., Pinelli, M., Poggio, R., Prandoni, P., Quintavalla, R., Rocci, A., Tiraferri, E., Tonello, D., Tufano, A., Gibietis, V., Skride, A., Vitola, B., Bosevski, M., Zdraveska, M., Bounameaux, H., and Mazzolai, L.

Subjects
Male, Risk, medicine.medical_specialty, 030204 cardiovascular system & hematology, Cohort Studies, 03 medical and health sciences, 0302 clinical medicine, Predictive Value of Tests, Recurrence, Neoplasms, Thromboembolism, Internal medicine, Venous thrombosis, medicine, Humans, Cancer associated thrombosis, Recurrences, Registries, Mortality, Aged, Cancer, Aged, 80 and over, Prediction, Framingham Risk Score, business.industry, Mortality rate, Hematology, Middle Aged, Prognosis, medicine.disease, Survival Analysis, Predictive value, Thrombosis, United States, Surgery, Patient Outcome Assessment, Research Design, 030220 oncology & carcinogenesis, Cohort, Female, business, Biomarkers
Abstract

SummaryEven though the Khorana risk score (KRS) has been validated to predict against the development of VTE among patients with cancer, it has a low positive predictive value. It is also unknown whether the score predicts outcomes in patients with cancer with established VTE. We selected a cohort of patients with active cancer from the RIETE (Registro Informatizado Enfermedad TromboEmbolica) registry to assess the prognostic value of the KRS at inception in predicting the likelihood of VTE recurrences, major bleeding and mortality during the course of anticoagulant therapy. We analysed 7948 consecutive patients with cancer-associated VTE. Of these, 2253 (28 %) scored 0 points, 4550 (57 %) 1–2 points and 1145 (14 %) scored ≥3 points. During the course of anticoagulation, amongst patient with low, moderate and high risk KRS, the rate of VTE recurrences was of 6.21 (95 %CI: 4.99–7.63), 11.2 (95 %CI: 9.91–12.7) and 19.4 (95 %CI: 15.4–24.1) events per 100 patient-years; the rate of major bleeding of 5.24 (95 %CI: 4.13–6.56), 10.3 (95 %CI: 9.02–11.7) and 19.4 (95 %CI: 15.4–24.1) bleeds per 100 patient-years and the mortality rate of 25.3 (95 %CI: 22.8–28.0), 58.5 (95 %CI: 55.5–61.7) and 120 (95 %CI: 110–131) deaths per 100 patient-years, respectively. The C-statistic was 0.53 (0.50–0.56) for recurrent VTE, 0.56 (95 %CI: 0.54–0.59) for major bleeding and 0.54 (95 %CI: 0.52–0.56) for death. In conclusion, most VTEs occur in patients with low or moderate risk scores. The KRS did not accurately predict VTE recurrence, major bleeding, or mortality among patients with cancer-associated thrombosis.

Published
2017

45. Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters

Author

Michihiko Sugawara, Hajime Nakamura, Qi Gao, Yu ya Ohnishi, Takao Kobayashi, Mario Motta, Hiroshi Watanabe, Naoki Yamamoto, Gavin O. Jones, and Eriko Watanabe

Subjects
Quantum simulator, FOS: Physical sciences, 02 engineering and technology, 01 natural sciences, Molecular physics, QA76.75-76.765, Quantum state, Physics - Chemical Physics, 0103 physical sciences, General Materials Science, Singlet state, Computer software, 010306 general physics, HOMO/LUMO, Quantum, Materials of engineering and construction. Mechanics of materials, Quantum computer, Physics, Chemical Physics (physics.chem-ph), Quantum Physics, Computational Physics (physics.comp-ph), 021001 nanoscience & nanotechnology, Computer Science Applications, Mechanics of Materials, Atomic electron transition, Modeling and Simulation, Excited state, TA401-492, 0210 nano-technology, Quantum Physics (quant-ph), Physics - Computational Physics
Abstract

A quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 ($\Delta E_{st}$) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 16 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing error mitigation by state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 3 mHa with respect to exact values. Consequently, excellent agreement could be found between values of $\Delta E_{st}$ predicted by quantum simulations and those found in experiments., Comment: 18 pages, 14 figures

Published
2020

46. Diels-Alder reactions of cyclopentadiene and 9,10-dimethylanthracene with cyanoalkenes: The performance of density functional theory and Hartree-Fock calculations for the prediction of substituent effects

Author

Jones, Gavin O., Guner, Vildan A., and Houk, K.N.

Subjects
Diels-Alder reaction -- Research, Cyclopentadiene -- Chemical properties, Ethylene -- Chemical properties, Cyanides -- Chemical properties, Chemicals, plastics and rubber industries
Abstract

The activation enthalpies for the reactions of cyclopentadiene with ethylene, acrylonitrile, fumaronitrile, maleonitrile, vinylidene cyanide, tricyanoethylene and tetracyanoetheylene are computed with the Hartree-Fock quantum mechanical method. Some significant errors in B3LYP activation enthalpies involving cyano groups, especially 3 or 4 cyano groups are identified, whereas HF and MPW1K reproduce substituent effects quite accurately.

Published
2006

50. The Pfam protein families database

Author

Finn, Robert D., Mistry, Jaina, Tate, John, Coggill, Penny, Heger, Andreas, Pollington, Joanne E., Gavin, O. Luke, Gunasekaran, Prasad, Ceric, Goran, Forslund, Kristoffer, Holm, Liisa, Sonnhammer, Erik L., Eddy, Sean R., and Bateman, Alex

Published
2010
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