Frédéric Célerse
7PUBLICATIONS
14CO-AUTHORS
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Publications (7)
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|May 01, 2025
AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1.Dina El Ahdab, Louis Lagardère, Zeina Hobaika
|Nov 21, 2024
Capturing Dichotomic Solvent Behavior in Solute-Solvent Reactions with Neural Network Potentials.Frédéric Célerse, Veronika Juraskova, Shubhajit Das
|Feb 06, 2024
From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials.Frédéric Célerse, Matthew D Wodrich, Sergi Vela
|Jul 01, 2021
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
|Jun 25, 2021
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling.Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua
|Apr 28, 2021
Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems".Frédéric Célerse, Louis Lagardère, Etienne Derat
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Frequent Collaborators
5 joint publications
Jean-Philip Piquemal
2 joint publications
Pengyu Ren
2 joint publications
Nohad Gresh
2 joint publications
Matthew D Wodrich
2 joint publications
Clémence Corminboeuf
1 joint publications
Jay W Ponder
1 joint publications
Etienne Derat
1 joint publications
Théo Jaffrelot Inizan
1 joint publications
Dina El Ahdab
1 joint publications
Chengwen Liu
