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Search Results - Celerse, Frederic
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Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
by
Adjoua, Olivier
,
Lagardère, Louis
,
Jolly, Luc-Henri
,
Durocher, Arnaud
,
Very, Thibaut
,
Dupays, Isabelle
,
Wang, Zhi
,
Inizan, Théo Jaffrelot
,
Célerse, Frédéric
,
Ren, Pengyu
,
Ponder, Jay W
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV‑2 Main Protease Dimerization Interface
by
El Ahdab, Dina
,
Lagardère, Louis
,
Inizan, Théo Jaffrelot
,
Célerse, Fréderic
,
Liu, Chengwen
,
Adjoua, Olivier
,
Jolly, Luc-Henri
,
Gresh, Nohad
,
Hobaika, Zeina
,
Ren, Pengyu
,
Maroun, Richard G
,
Piquemal, Jean-Philip
Published in
The journal of physical chemistry letters
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Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation
by
Célerse, Frédéric
,
Lagardère, Louis
,
Bouchibti, Yasmine
,
Nachon, Florian
,
Verdier, Laurent
,
Piquemal, Jean-Philip
,
Derat, Etienne
Published in
ACS catalysis
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Reconciling NMR Structures of the HIV‑1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
by
El Khoury, Léa
,
Célerse, Frédéric
,
Lagardère, Louis
,
Jolly, Luc-Henri
,
Derat, Etienne
,
Hobaika, Zeina
,
Maroun, Richard G
,
Ren, Pengyu
,
Bouaziz, Serge
,
Gresh, Nohad
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Assessing the persistence of chalcogen bonds in solution with neural network potentials
by
Jurásková, Veronika
,
Célerse, Frederic
,
Laplaza, Ruben
,
Corminboeuf, Clemence
Published in
The Journal of chemical physics
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Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
by
Célerse, Frédéric
,
Lagardère, Louis
,
Derat, Etienne
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
by
Jaffrelot Inizan, Théo
,
Célerse, Frédéric
,
Adjoua, Olivier
,
El Ahdab, Dina
,
Jolly, Luc-Henri
,
Liu, Chengwen
,
Ren, Pengyu
,
Montes, Matthieu
,
Lagarde, Nathalie
,
Lagardère, Louis
,
Monmarché, Pierre
,
Piquemal, Jean-Philip
Published in
Chemical Science
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Mechanical Acceleration of Ester Bond Hydrolysis in Polymers
by
Wang, Jian
,
Gao, Xiaobin
,
Boarino, Alice
,
Célerse, Frédéric
,
Corminboeuf, Clémence
,
Klok, Harm-Anton
Published in
Macromolecules
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From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials
by
Célerse, Frédéric
,
Wodrich, Matthew D.
,
Vela, Sergi
,
Gallarati, Simone
,
Fabregat, Raimon
,
Juraskova, Veronika
,
Corminboeuf, Clémence
Published in
Journal of chemical information and modeling
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An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems
by
Célerse, Frédéric
,
Inizan, Théo Jaffrelot
,
Lagardère, Louis
,
Adjoua, Olivier
,
Monmarché, Pierre
,
Miao, Yinglong
,
Derat, Etienne
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”
by
Célerse, Frédéric
,
Lagardère, Louis
,
Derat, Etienne
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)
by
Delobelle, Quentin
,
Jaffrelot-Inizan, Theo
,
Olivier Passi Adjoua
,
Lagardere, Louis
,
Celerse, Frederic
,
Marechal, Vincent
,
Jean-Philip Piquemal
Published in
bioRxiv
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations
by
Khoury, Léa El
,
Célerse, Frédéric
,
Lagardère, Louis
,
Jolly, Luc-Henri
,
Derat, Etienne
,
Hobaika, Zeina
,
Maroun, Richard G.
,
Ren, Pengyu
,
Bouaziz, Serge
,
Gresh, Nohad
,
Piquemal, Jean-Philip
Published in
Journal of chemical theory and computation
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Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems
by
Adjoua, Olivier
,
Lagardère, Louis
,
Luc-Henri Jolly
,
Durocher, Arnaud
,
Very, Thibaut
,
Dupays, Isabelle
,
Wang, Zhi
,
Théo Jaffrelot Inizan
,
Célerse, Frédéric
,
Ren, Pengyu
,
Ponder, Jay W
,
Jean-Philip Piquemal
Published in
arXiv.org
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