Чланци са овлашћеним јавним приступом - Frédéric CélerseСазнајте више
Доступно негде: 15
Tinker-HP: Accelerating molecular dynamics simulations of large complex systems with advanced point dipole polarizable force fields using GPUs and multi-GPU systems
O Adjoua, L Lagardère, LH Jolly, A Durocher, T Very, I Dupays, Z Wang, ...
Journal of chemical theory and computation 17 (4), 2034-2053, 2021
Овлашћења: US National Institutes of Health, European Commission, Agence Nationale de …
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling
TJ Inizan, F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, ...
Chemical Science 12 (13), 4889-4907, 2021
Овлашћења: US National Institutes of Health, European Commission, Agence Nationale de …
Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems
F Célerse, L Lagardère, E Derat, JP Piquemal
Journal of chemical theory and computation 15 (6), 3694-3709, 2019
Овлашћења: Agence Nationale de la Recherche
Interfacial water many-body effects drive structural dynamics and allosteric interactions in SARS-CoV-2 main protease dimerization interface
D El Ahdab, L Lagardere, TJ Inizan, F Célerse, C Liu, O Adjoua, LH Jolly, ...
The journal of physical chemistry letters 12 (26), 6218-6226, 2021
Овлашћења: US National Science Foundation, US National Institutes of Health, European …
Mechanical acceleration of ester bond hydrolysis in polymers
J Wang, X Gao, A Boarino, F Célerse, C Corminboeuf, HA Klok
Macromolecules 55 (22), 10145-10152, 2022
Овлашћења: Swiss National Science Foundation
Assessing the persistence of chalcogen bonds in solution with neural network potentials
V Jurásková, F Célerse, R Laplaza, C Corminboeuf
The Journal of Chemical Physics 156 (15), 2022
Овлашћења: Swiss National Science Foundation, US National Institutes of Health …
An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems
F Célerse, TJ Inizan, L Lagardère, O Adjoua, P Monmarché, Y Miao, ...
Journal of Chemical Theory and Computation 18 (2), 968-977, 2022
Овлашћења: European Commission, Agence Nationale de la Recherche
Unveiling the full dynamical and reactivity profiles of acetylcholinesterase: a comprehensive all-atom investigation
F Célerse, L Lagardère, Y Bouchibti, F Nachon, L Verdier, JP Piquemal, ...
ACS Catalysis 14 (3), 1785-1796, 2024
Овлашћења: European Commission, Agence Nationale de la Recherche
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
L El Khoury, F Célerse, L Lagardère, LH Jolly, E Derat, Z Hobaika, ...
Journal of chemical theory and computation 16 (4), 2013-2020, 2020
Овлашћења: US National Institutes of Health, European Commission, Agence Nationale de …
Capturing Dichotomic Solvent Behavior in Solute–Solvent Reactions with Neural Network Potentials
F Célerse, V Juraskova, S Das, MD Wodrich, C Corminboeuf
Journal of Chemical Theory and Computation 20 (23), 10350-10361, 2024
Овлашћења: European Commission
From organic fragments to photoswitchable catalysts: The OFF–ON structural repository for transferable kernel-based potentials
F Célerse, MD Wodrich, S Vela, S Gallarati, R Fabregat, V Juraskova, ...
Journal of Chemical Information and Modeling 64 (4), 1201-1212, 2024
Овлашћења: Swiss National Science Foundation, European Commission
An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems
F Célerse, T Jaffrelot-Inizan, L Lagardère, O Adjoua, P Monmarché, ...
Овлашћења: European Commission, Agence Nationale de la Recherche
AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: from the c-Kit Proto-oncogene to HIV-1
DS El Ahdab, L Lagardere, Z Hobaika, TJ Inizan, F Célerse, N Gresh, ...
bioRxiv, 2024.08. 28.610081, 2024
Овлашћења: European Commission, Agence Nationale de la Recherche
High‐resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2).
Q Delobelle, T Jaffrelot Inizan, O Adjoua, L Lagardère, F Célerse, ...
Chemistry–A European Journal, e202402534, 2024
Овлашћења: European Commission
An Efficient GaMD Multi-Level Enhanced Sampling Strategy for Polarizable Force Fields Simulations of Large Biological Systems
F Célerse, T Jaffrelot-Inizan, L Lagardère, O Adjoua, P Monmarché, Y Mia, ...
Овлашћења: European Commission, Agence Nationale de la Recherche
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