Frédéric Célerse

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly et al. · Journal of Chemical Theory and Computation · 2021 · 90 citations · Full text

Natural Sciences, High-performance Computing, Physics +17

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua et al. · Chemical Science · 2021 · 56 citations · Full text

Natural Sciences, Biophysics, Molecular Biology +17

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

Frédéric Célerse, Louis Lagardère, Étienne Derat et al. · Journal of Chemical Theory and Computation · 2019 · 32 citations

Natural Sciences, Biophysics, Physics +17

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

Jian Wang, Xiaobin Gao, Alice Boarino et al. · Macromolecules · 2022 · 25 citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Dina El Ahdab, Louis Lagardère, Théo Jaffrelot Inizan et al. · The Journal of Physical Chemistry Letters · 2021 · 24 citations · Full text

Natural Sciences, Biochemistry, Biophysics +17