المؤلفون: Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, Hage, Krystel El, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Qubit Pharmaceuticals, Laboratoire Jacques-Louis Lions (LJLL (UMR_7598)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Laboratoire de biochimie théorique [Paris] (LBT (UPR_9080)), Institut de biologie physico-chimique (IBPC (FR_550)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), European Project: 810367,EMC2(2019)

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), force fields, Colvars, NAMD, [PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], Tinker-HP, FOS: Physical sciences, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, Adaptive Biasing Force, Polarizable force fields, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, Free energies, lambda dynamics, polarizable force field AMOEBA, thermodynamical integration

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62feb03ec0e2b72081cba62284a93db1
https://hal.science/hal-04162777

المؤلفون: Théo Jaffrelot Inizan, Thomas Plé, Olivier Adjoua, Pengyu Ren, Hatice Gökcan, Olexandr Isayev, Louis Lagardère, Jean-Philip Piquemal

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Biomedical Engineering [Austin], University of Texas at Austin [Austin], Carnegie Mellon University [Pittsburgh] (CMU), Institut Parisien de Chimie Physique et Théorique (IP2CT), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), European Project: 810367,EMC2(2019)

المصدر: Chemical Science
Chemical Science, 2023, ⟨10.1039/D2SC04815A⟩

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Binding free energy prediction, Machine learning and deep learning, Binding free energy, Machine learning applications, Molecular dynamics simulations, Neural network models, Long-range Interactions, Tinker-HP, FOS: Physical sciences, Multiple time stepping, Force field molecular dynamics, General Chemistry, Molecular dynamics, Neural network, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, AMOEBA polarizable force field, Solvation free energy, Physics - Chemical Physics, ANI neural network, Deep-HP, Machine learning, Force field, Quantum chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3204c37f45afbf96b891d166d560cc0
https://hal.science/hal-03738403

المؤلفون: Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Biomedical Engineering [Austin], University of Texas at Austin [Austin], European Project: 810367,EMC2(2019)

المصدر: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), MBD Model, Tinker-HP, Neural Network, deep neural network, FOS: Physical sciences, DFT-D, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI], quantum chemistry, Machine Learning, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Deep Learning, Physics - Chemical Physics, van der Waals, General Materials Science, Neural Networks, Computer, Physical and Theoretical Chemistry, Many-Body dispersion, density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::175f74cb9826f9aabd221ec4fb84524e

المؤلفون: Melcr, Josef, Piquemal, Jean-Philip

المساهمون: University of Groningen [Groningen], Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Biomedical Engineering [Austin], University of Texas at Austin [Austin], European Project: 810367,EMC2(2019)

المصدر: Frontiers in Molecular Biosciences
Frontiers in Molecular Biosciences, 2019, 6, pp.143. ⟨10.3389/fmolb.2019.00143⟩
Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143. ⟨10.3389/fmolb.2019.00143⟩

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), amino acids, Quantitative Biology::Biomolecules, Tinker-HP, FOS: Physical sciences, Molecular dynamics MD simulations, molecular dynamics simulations, Molecular dynamics, Polarizable force field AMOEBA, biomolecules, Polarizable force fields, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, electronic polarization, nucleic acids, Biological Physics (physics.bio-ph), Physics - Chemical Physics, ions, Physics - Biological Physics, electronic continuum correction, phospholipids

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a34a25538b23c7896ce8934d12045498
http://arxiv.org/abs/1909.03732

المؤلفون: Louis Lagardère, Alejandro Duran, Pengyu Ren, Jean-Philip Piquemal, Jay W. Ponder, Luc-Henri Jolly

المساهمون: Institut Parisien de Chimie Physique et Théorique (IP2CT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Intel Corporation Iberia, Institut des Sciences du Calcul et des Données (ISCD), Université Pierre et Marie Curie - Paris 6 (UPMC)-Sorbonne Université (SU), Washington University in Saint Louis (WUSTL), Biomedical Engineering [Austin], University of Texas at Austin [Austin], Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-11-IDEX-0004,SUPER,Sorbonne Universités à Paris pour l'Enseignement et la Recherche(2011), European Project: 810367,EMC2(2019), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Université Pierre et Marie Curie - Paris 6 (UPMC)

المصدر: Living Journal of Computational Molecular Science
Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Living Journal of Computational Molecular Science, 2019, 1 (2), ⟨10.33011/livecoms.1.2.10409⟩
Living Journal of Computational Molecular Science, University of Colorado Boulder

مصطلحات موضوعية: FOS: Computer and information sciences, Computer science, Polarizable force field, FOS: Physical sciences, Parallel computing, Molecular dynamics, 010402 general chemistry, Polarizable force field AMOEBA, 01 natural sciences, Physics - Chemical Physics, 0103 physical sciences, vectorization, Image tracing, [INFO]Computer Science [cs], High performance computing HPC, AVX512, Massively parallel, molecular dynamics software, Chemical Physics (physics.chem-ph), Massive parallelism, 010304 chemical physics, Xeon, Intel Xeon processor, Tinker-HP, Force fields, Computational Physics (physics.comp-ph), Supercomputer, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Petascale computing, Computer Science - Distributed, Parallel, and Cluster Computing, Scalability, Computer Science - Mathematical Software, Central processing unit, Distributed, Parallel, and Cluster Computing (cs.DC), [INFO.INFO-DC]Computer Science [cs]/Distributed, Parallel, and Cluster Computing [cs.DC], Mathematical Software (cs.MS), Physics - Computational Physics, Xeon Phi

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eea2b3723d90ebcf5292a9f7bfe4393a
http://arxiv.org/abs/1906.01211