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14 results in Authors: Jean-Philip Piquemal

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

1,346

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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

843

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Theoretical and Computational Chemistry

Working Paper

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

Sehr Naseem-Khan, Jean-Philip Piquemal, G. Andrés Cisneros

217

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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

420

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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

1,525

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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

394

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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

514

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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

497

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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

857

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Physical Chemistry

Working Paper

AMOEBA+ Classical Potential for Modeling Molecular Interactions

Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren

1,477

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

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

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

Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

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

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

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

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

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

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

AMOEBA+ Classical Potential for Modeling Molecular Interactions

14 results in Authors: Jean-Philip Piquemal