Théo Jaffrelot Inizan

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 · 88 citations · Full text

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

Computationally driven discovery of SARS-CoV-2 M^proinhibitors: from design to experimental validation

Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin et al. · Chemical Science · 2022 · 39 citations · Full text

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

Thomas Plé, Nastasia Mauger, Olivier Adjoua et al. · Journal of Chemical Theory and Computation · 2023 · 27 citations · Full text

Engineering, Machine Learning Potentials, Computational Chemistry +19

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory

Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua et al. · The Journal of Physical Chemistry Letters · 2022 · 24 citations · Full text