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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

951

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Theoretical and Computational Chemistry

Working Paper

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

Frédéric Célerse, Louis Lagardere, Étienne Derat, Jean-Philip Piquemal

Version 2 posted 24 April 2019

1,660

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Theoretical and Computational Chemistry

Working Paper

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

Roberto Boto, Francesca Peccati, Rubén Laplaza, chaoyu quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García

Version 2 posted 27 January 2020

1,471

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2

Citations

Physical Chemistry

Working Paper

AMOEBA+ Classical Potential for Modeling Molecular Interactions

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

Version 3 posted 15 May 2019

1,619

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Theoretical and Computational Chemistry

Working Paper

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

539

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Theoretical and Computational Chemistry

Working Paper

Efficient and accurate description of Diels-Alder reactions using density functional theory

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

Version 1 posted 18 March 2022

948

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Theoretical and Computational Chemistry

Working Paper

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders

Version 1 posted 17 December 2020

586

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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

298

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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 2 posted 27 May 2024

660

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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

738

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

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

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

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

AMOEBA+ Classical Potential for Modeling Molecular Interactions

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

Efficient and accurate description of Diels-Alder reactions using density functional theory

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

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

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

20 results in Authors: Jean-Philip Piquemal