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Journal of Chemical Theory and Computation|March 18, 2020
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy SimulationsLéa El Khoury, Frédéric Célerse, Louis Lagardère, et al.Arxiv|November 11, 2020
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systemsOlivier Adjoua, Louis Lagardère, Luc-Henri Jolly, et al.Journal of Chemical Theory and Computation|March 23, 2021
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU SystemsOlivier Adjoua, Louis Lagardère, Luc-Henri Jolly, et al.Chemical Science|June 25, 2021
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive samplingThéo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, et al.The Journal of Physical Chemistry Letters|July 1, 2021
Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization InterfaceDina El Ahdab, Louis Lagardère, Théo Jaffrelot Inizan, et al.Chemical Science|May 8, 2018
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fieldsLouis Lagardère, Luc-Henri Jolly, Filippo Lipparini, et al.Pageof 1