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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

1,658

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Theoretical and Computational Chemistry

Working Paper

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

Narjes Ansari, Chengwen Liu, Florent Hedin, Jérôme Hénin, Jay W. Ponder, Pengyu Ren, Jean-Philip Piquemal, Louis Lagardère, Krystel El Hage

Version 2 posted 28 October 2024

306

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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

Version 3 posted 28 February 2020

928

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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

948

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Theoretical and Computational Chemistry

Working Paper

High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

Theo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal

Version 6 posted 28 January 2021

2,084

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Theoretical and Computational Chemistry

Working Paper

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Sonata Kvedaravičiūtė, Andrej Antalík, Olivier Adjoua, Thomas Plé, Louis Lagardère, Ursula Rothlisberger, Jean-Philip Piquemal, Jógvan Magnus Haugaard Olsen

Version 1 posted 08 July 2024

99

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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

Version 3 posted 19 January 2022

553

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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

968

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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

537

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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

585

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Refine Search

12 results in Louis Lagardère in Authors: Louis Lagardère

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

Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors

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

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

High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

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

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

12 results in Authors: Louis Lagardère