Louis Lagardère

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2026 J jnl
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces.
CoRR
Nicolaï Gouraud, Côme Cattin, Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
2026 J jnl
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery.
CoRR
Narjes Ansari, César Feniou, Nicolaï Gouraud, Daniele Loco, Siwar Badreddine, Baptiste Claudon, Félix Aviat, Marharyta Blazhynska, Kevin Gasperich, Guillaume Michel, Diata Traore, Corentin Villot, Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
2025 J jnl
AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1.
J. Chem. Inf. Model.
Dina El Ahdab, Louis Lagardère, Zeina Hobaika, Théo Jaffrelot Inizan, Frédéric Célerse, Nohad Gresh, Richard G. Maroun, Jean-Philip Piquemal
2024 J jnl
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials.
CoRR
Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal
2022 J jnl
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations.
CoRR
Igor Chollet, Louis Lagardère, Jean-Philip Piquemal
2022 J jnl
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory.
CoRR
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
2022 J jnl
Targeting the Major Groove of the Palindromic d(GGCGCC)
J. Chem. Inf. Model.
Krystel El Hage, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh
2020 J jnl
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems.
CoRR
Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Y. Ren, Jay W. Ponder, Jean-Philip Piquemal
2019 J jnl
Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0].
CoRR
Luc-Henri Jolly, Alejandro Duran, Louis Lagardère, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal
2017 J jnl
Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.
J. Comput. Chem.
Matthew Harger, Daniel Li, Zhi Wang, Kevin N. Dalby, Louis Lagardère, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Y. Ren
2016 J jnl
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.
J. Comput. Chem.
Eric G. Kratz, Alice R. Walker, Louis Lagardère, Filippo Lipparini, Jean-Philip Piquemal, G. Andrés Cisneros
2016 J jnl
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
J. Comput. Chem.
Christophe Narth, Louis Lagardère, Étienne Polack, Nohad Gresh, Qiantao Wang, David R. Bell, Joshua A. Rackers, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal