Search

Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface

Dina El Ahdab, Louis Lagardère, Theo Jaffrelot Inizan, Frédéric Célerse, Chengwen Liu, Olivier Adjoua, Luc-Henri Jolly, Nohad Gresh, Zeina Hobaika, Pengyu Ren, Richard G. Maroun, Jean-Philip Piquemal

Version 2 posted 02 June 2021

482

Downloads

Theoretical and Computational Chemistry

Working Paper

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday

Version 1 posted 22 December 2023

358

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Frédéric Célerse, Louis Lagardère, Yasmine Bouchibti, Florian Nachon, Laurent Verdier, Jean-Philip Piquemal, Etienne Derat

Version 1 posted 17 November 2023

220

Downloads

Theoretical and Computational Chemistry

Working Paper

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 14 December 2023

522

Downloads

Physical Chemistry

Working Paper

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields

Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, G. Andrés Cisneros

Version 1 posted 12 July 2023

423

Downloads

Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Version 2 posted 23 September 2019

905

Downloads

Biological and Medicinal Chemistry

Working Paper

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

Léa El Khoury, Frédéric Célerse, Louis Lagardere, Luc-Henri Jolly, Étienne Derat, Zeina Hobaika, Richard G. Maroun, Pengyu Ren, Serge Bouaziz, Nohad Gresh, Jean-Philip Piquemal

Version 3 posted 28 February 2020

893

Downloads

Organic Chemistry

Working Paper

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal

Version 1 posted 10 March 2020

544

Downloads

Theoretical and Computational Chemistry

Working Paper

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal

Version 3 posted 19 January 2022

490

Downloads

Theoretical and Computational Chemistry

Working Paper

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Fréderic Célerse, Theo Jaffrelot-Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal

Version 4 posted 03 December 2021

855

Downloads

Refine Search

18 results in Jean-Philip Piquemal in Authors: Jean-Philip Piquemal

Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

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

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

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

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

18 results in Authors: Jean-Philip Piquemal