Concepedia

Frédéric Célerse

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Statistics

Publications

8

Citations

264

H-Index

8

Active since

2019

Affiliations

The University of Texas at Austin(Current)

Centre National de la Recherche Scientifique

Sorbonne Université

Laboratoire de Chimie Théorique

Institut Parisien de Chimie Physique et Théorique

Frédéric Célerse is an author at The University of Texas at Austin specializing in engineering, polymers, and polymer characterization.

ORCID

Top concepts

Publications per year

2019–2024

8

Publications

8

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

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

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 · 23 citations · Full text

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

Jian Wang, Xiaobin Gao, Alice Boarino et al. · Macromolecules · 2022 · 22 citations · Full text

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