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2020 – today
- 2024
[i5]Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal:
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials. CoRR abs/2405.01491 (2024)- 2022
- [j4]Krystel El Hage
, Giovanni Ribaudo, Louis Lagardère, Alberto Ongaro, Philippe H. Kahn, Luc Demange, Jean-Philip Piquemal, Giuseppe Zagotto, Nohad Gresh:
Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators. J. Chem. Inf. Model. 62(24): 6649-6666 (2022) - [i4]Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal:
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory. CoRR abs/2210.09784 (2022) - [i3]Igor Chollet, Louis Lagardère, Jean-Philip Piquemal:
ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. CoRR abs/2212.08284 (2022) - 2020
- [i2]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:
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. CoRR abs/2011.01207 (2020)
2010 – 2019
- 2019
- [i1]Luc-Henri Jolly, Alejandro Duran, Louis Lagardère, Jay W. Ponder, Pengyu Y. Ren, Jean-Philip Piquemal:
Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review [Article v1.0]. CoRR abs/1906.01211 (2019) - 2017
- [j3]Matthew Harger, Daniel Li, Zhi Wang, Kevin N. Dalby, Louis Lagardère, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Y. Ren:
Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs. J. Comput. Chem. 38(23): 2047-2055 (2017) - 2016
- [j2]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:
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. J. Comput. Chem. 37(5): 494-506 (2016) - [j1]Eric G. Kratz, Alice R. Walker, Louis Lagardère, Filippo Lipparini, Jean-Philip Piquemal, G. Andrés Cisneros:
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. J. Comput. Chem. 37(11): 1019-1029 (2016)
Coauthor Index
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