Frédéric Célerse
Affiliations: | 2017-2020 | Theoretical Chemistry | Sorbonne Université, Paris, France |
Website:
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Parents
Sign in to add mentor| Etienne Derat | grad student | 2017-2020 | Sorbonne Université | |
| (Aspects dynamiques de l'acétylcholinestérase: simulations hautes-performances en champ de forces polarisable) | ||||
| Jean-Philip Piquemal | grad student | 2017-2020 | Sorbonne Université | |
| (Aspects dynamiques de l'acétylcholinestérase: simulations hautes-performances en champ de forces polarisable) | ||||
| Clemence Corminboeuf | post-doc | 2020- | EPFL | |
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Publications
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| Delobelle Q, Jaffrelot Inizan T, Adjoua O, et al. (2024) High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2). Chemistry (Weinheim An Der Bergstrasse, Germany). e202402534 |
| Célerse F, Juraskova V, Das S, et al. (2024) Capturing Dichotomic Solvent Behavior in Solute-Solvent Reactions with Neural Network Potentials. Journal of Chemical Theory and Computation |
| Célerse F, Wodrich MD, Vela S, et al. (2024) From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials. Journal of Chemical Information and Modeling. 64: 1201-1212 |
| Jurásková V, Célerse F, Laplaza R, et al. (2022) Assessing the persistence of chalcogen bonds in solution with neural network potentials. The Journal of Chemical Physics. 156: 154112 |
| Célerse F, Inizan TJ, Lagardère L, et al. (2022) An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems. Journal of Chemical Theory and Computation |
| El Ahdab D, Lagardère L, Inizan TJ, et al. (2021) Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface. The Journal of Physical Chemistry Letters. 6218-6226 |
| Jaffrelot Inizan T, Célerse F, Adjoua O, et al. (2021) High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling. Chemical Science. 12: 4889-4907 |
| Célerse F, Lagardère L, Derat E, et al. (2021) Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems". Journal of Chemical Theory and Computation |
| Adjoua O, Lagardère L, Jolly LH, et al. (2021) Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems. Journal of Chemical Theory and Computation |
| Adjoua O, Lagardère L, Jolly LH, et al. (2020) Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems. Arxiv |