Synthical | Articles by Frédéric Célerse

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Articles by Frédéric Célerse

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

17 November 2023 by Frédéric Célerse and others at Sorbonne University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

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

2 June 2021 by Dina Ahdab and others

Computational Chemistry and Modeling

High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling

28 January 2021 by Theo Jaffrelot Inizan and others

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

3 November 2020 by Olivier Adjoua and others

Computational Physics, Distributed, Parallel, and Cluster Computing

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

28 February 2020 by Léa Khoury and others

Computational Chemistry and Modeling, Biophysics

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

24 April 2019 by Frédéric Célerse and others