Search Results - "Celerse, Frederic" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

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 (13.04.2021)

Get full text

Journal Article

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV‑2 Main Protease Dimerization Interface

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 (08.07.2021)

Get full text

Journal Article

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

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 (02.02.2024)

Get full text

Journal Article

Reconciling NMR Structures of the HIV‑1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

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 (14.04.2020)

Get full text

Journal Article

Assessing the persistence of chalcogen bonds in solution with neural network potentials

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 (21.04.2022)

Get full text

Journal Article

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

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 (11.06.2019)

Get full text

Journal Article

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

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 (08.04.2021)

Get full text

Journal Article Web Resource

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

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 (22.11.2022)

Get full text

Journal Article

From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials

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 (26.02.2024)

Get full text

Journal Article

Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems”

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 (11.05.2021)

Get full text

Journal Article

An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

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 (08.02.2022)

Get full text

Journal Article

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Assessing the persistence of chalcogen bonds in solution with neural network potentials

by Juraskova, Veronika, Celerse, Frederic, Laplaza, Ruben, Corminboeuf, Clemence
Published in arXiv.org (12.01.2022)

Get full text

Paper Journal Article

High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)

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 (07.01.2024)

Get full text

Paper

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

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 (30.03.2020)

Get full text

Journal Article

Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

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 (03.03.2021)

Get full text

Paper Journal Article

Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

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, 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 ArXiv.org (02.11.2020)

Get full text

Journal Article

Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

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, 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 ArXiv (03.03.2021)

Get full text

Paper