| 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 | 75 | 2021 |
| 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 | 48 | 2021 |
| 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 | 31 | 2019 |
| 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 | 24 | 2021 |
| 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 | 17 | 2022 |
| 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 | 10 | 2022 |
| 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 | 10 | 2022 |
| 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 | 5 | 2024 |
| 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 | 5 | 2020 |
| 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 | 3 | 2024 |
| 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 | 2 | 2024 |
| 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, ... | 2 | 2021 |
| 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 | | 2024 |
| 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 | | 2024 |
| 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, ... | | 2021 |
| Correction to “Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems” F Célerse, L Lagardère, E Derat, JP Piquemal Journal of Chemical Theory and Computation 17 (5), 3235-3236, 2021 | | 2021 |
| High-Resolution Mining of 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, 4889-4907, 2021 | | 2021 |
| High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, M Montes, ... Chemical Science 12 (13), 4889-4907, 2021 | | 2021 |
| Aspects dynamiques de l'acétylcholinestérase: simulations hautes-performances en champ de force polarisable F Celerse Sorbonne université, 2020 | | 2020 |
| High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling T Jaffrelot Inizan, F Célerse, O Adjoua, D El Ahdab, LH Jolly, C Liu, P Ren, ... ChemRxiv, 2020 | | 2020 |
