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authFullName_s : Louis Lagardère

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

Filippo Lipparini , Louis Lagardère , Benjamin Stamm , Eric Cancès , Michael Schnieders , et al.
Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1638-1651. ⟨10.1021/ct401096t⟩
Journal articles hal-01090942v1
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Tinker-OpenMM : Absolute and Relative Alchemical Free Energies using AMOEBA on GPUs

Matthew Harger , Daniel Li , Zhi Wang , Kevin Dalby , Louis Lagardère , et al.
Journal of Computational Chemistry, 2017, 38 (23), pp.2047-2055. ⟨10.1002/jcc.24853⟩
Journal articles hal-01571313v1
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Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field

Louis Lagardère , Léa El-Khoury , Sehr Naseem-Khan , Félix Aviat , Nohad Gresh , et al.
AIP Conference Proceedings, 2017
Journal articles hal-01521838v1

Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials

Thomas Plé , Nastasia Mauger , Olivier Adjoua , Théo Jaffrelot Inizan , Louis Lagardère , et al.
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩
Journal articles hal-03887583v1

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan , Guowei Qi , Andrew Thiel , Jack Lynn , Brandon D Walker , et al.
Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.0c01286⟩
Journal articles hal-03183306v1

Enforcing local DNA kinks by sequence-selective trisintercalating oligopeptides of a tricationic porphyrin. A polarizable Molecular Dynamics study.

Nohad Gresh , Krystel El Hage , Louis Lagardère , Frédérique Brégier , Jeremy Godard , et al.
2023
Preprints, Working Papers, ... hal-04172808v1

Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects

Thomas Plé , Louis Lagardère , Jean-Philip Piquemal
2023
Preprints, Working Papers, ... hal-03917901v1

Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field

Nastasia Mauger , Thomas Plé , Louis Lagardère , Simon Huppert , Jean-Philip Piquemal
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩
Journal articles hal-03706599v1

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

Frédéric Célerse , Louis Lagardère , Etienne Derat , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2021, 17 (5), pp.3235-3236. ⟨10.1021/acs.jctc.1c00405⟩
Journal articles hal-03210774v1

Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems

Frederic Célerse , Louis Lagardère , Etienne Derat , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3694-3709. ⟨10.1021/acs.jctc.9b00199⟩
Journal articles hal-02122209v1

Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

Filippo Lipparini , Giovanni Scalmani , Louis Lagardère , Benjamin Stamm , Eric Cancès , et al.
Journal of Chemical Physics, 2014, 141 (18), pp.184108. ⟨10.1063/1.4901304⟩
Journal articles hal-01090954v1

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent

Filippo Lipparini , Louis Lagardère , Christophe Raynaud , Benjamin Stamm , Eric Cancès , et al.
Journal of Chemical Theory and Computation, 2015, 11 (2), pp.623-634. ⟨10.1021/ct500998q⟩
Journal articles hal-01114784v1
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The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces

Félix Aviat , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Physics, 2017, 147 (16), pp.161724. ⟨10.1063/1.4985911⟩
Journal articles hal-01571663v2
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Channeling Through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li + , Na + , K + and Rb + Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential

Nohad Gresh , Sehr Naseem-Khan , Louis Lagardère , Jean-Philip Piquemal , Judit E. Sponer , et al.
Journal of Physical Chemistry B, 2017, ⟨10.1021/acs.jpcb.7b01836⟩
Journal articles hal-01502376v1
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How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition

Benjamin Stamm , Louis Lagardère , Giovanni Scalmani , Paolo Gatto , Eric Cancès , et al.
International Journal of Quantum Chemistry, 2019, 119, pp.e25669. ⟨10.1002/qua.25669⟩
Journal articles hal-01793770v1

Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm

Pier P. Poier , Louis Lagardère , Jean-Philip Piquemal
2023
Preprints, Working Papers, ... hal-04153125v1
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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

Daniele Loco , Etienne Polack , Stefano Caprasecca , Louis Lagardère , Filippo Lipparini , et al.
Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3654-3661. ⟨10.1021/acs.jctc.6b00385⟩
Journal articles hal-02126716v1

Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects

Théo Jaffrelot-Inizan , Thomas Plé , Olivier Adjoua , Pengyu Ren , Hatice Gökcan , et al.
Chemical Science, 2023, ⟨10.1039/D2SC04815A⟩
Journal articles hal-03738403v1

Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations

Louis Lagardère , Lise Maurin , Olivier Adjoua , Krystel EL Hage , Pierre Monmarché , et al.
2023
Preprints, Working Papers, ... hal-04162777v1

QM / AMOEBA description of properties and dynamics of embedded molecules

Michele Nottoli , Mattia Bondanza , Patrizia Mazzeo , Lorenzo Cupellini , Carles Curutchet , et al.
WIREs Computational Molecular Science, 2023, ⟨10.1002/wcms.1674⟩
Journal articles hal-04122813v1

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Igor Chollet , Louis Lagardère , Jean-Philip Piquemal
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.3c00015⟩
Journal articles hal-03902427v1

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

Filippo Lipparini , Louis Lagardère , Giovanni Scalmani , Benjamin Stamm , Eric Cancès , et al.
Journal of Physical Chemistry Letters, 2014, 5, pp.953-958. ⟨10.1021/jz5002506⟩
Journal articles hal-00956401v1

Computationally driven discovery of targeting SARS-CoV-2 Mpro inhibitors: from design to experimental validation

Léa El Khoury , Zhifeng Jing , Daniele Loco , Alberto Cuzzolin , Alessandro Deplano , et al.
Chemical Science, 2022, ⟨10.1039/D1SC05892D⟩
Journal articles hal-03361062v1

Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory

Pier Paolo Poier , Olivier Adjoua , Louis Lagardère , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2023, pp.1609-1617. ⟨10.1021/acs.jpclett.2c03722⟩
Journal articles hal-03819436v1

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 , et al.
Journal of Physical Chemistry Letters, 2021, 12, pp.6218-6226. ⟨10.1021/acs.jpclett.1c01460⟩
Journal articles hal-03220156v1

Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory

Pier Paolo Poier , Théo Jaffrelot Inizan , Olivier Adjoua , Louis Lagardère , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4381-4388. ⟨10.1021/acs.jpclett.2c00936⟩
Journal articles hal-03624156v1

Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators

Krystel El Hage , Giovanni Ribaudo , Louis Lagardère , Alberto Ongaro , Philippe H. Kahn , et al.
Journal of Chemical Information and Modeling, 2022, 62 (24), pp.6649-6666. ⟨10.1021/acs.jcim.2c00337⟩
Journal articles hal-03624169v1

β-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions

Adrien Schahl , Louis Lagardère , Brandon Walker , Pengyu Ren , Antoine Jégoud , et al.
2022
Preprints, Working Papers, ... hal-03904639v1
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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

Léa El-Khoury , Frederic Célerse , Louis Lagardère , Luc-Henri Jolly , Etienne Derat , et al.
Journal of Chemical Theory and Computation, 2020, 16 (4), pp.2013 - 2020. ⟨10.1021/acs.jctc.9b01204⟩
Journal articles hal-03046841v1
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Pushing the limits of Multiple-Timestep Strategies for Polarizable Point Dipole Molecular Dynamics

Louis Lagardère , Félix Aviat , Jean-Philip Piquemal
Journal of Physical Chemistry Letters, 2019, 10 (10), pp.2593−2599. ⟨10.1021/acs.jpclett.9b00901⟩
Journal articles hal-02119888v1