Olivier Adjoua
Affiliations: | 2019-2020 | The Institute of Computing and Data Sciences (ISCD) | Sorbonne Université, Paris, France |
2020-2021 | Department of Chemistry, Laboratoire de Chimie Théorique | Sorbonne Université, Paris, France | |
2021- | Department of Chemistry, Laboratoire de Chimie Théorique | Centre National de la Recherche Scientifique (CNRS) |
Area:
Theoretical Chemistry; High Performance ComputingWebsite:
https://www.researchgate.net/profile/Olivier-AdjouaGoogle:
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Cross-listing: Computer Science Tree
Parents
Sign in to add mentorJean-Philip Piquemal | grad student | 2019-2021 | Sorbonne Université | |
(Accélération de la dynamique moléculaire polarisable: Du portage sur GPU aux microsecondes de simulations de systèmes biologiques) |
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Publications
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Jaffrelot Inizan T, Plé T, Adjoua O, et al. (2023) Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects. Chemical Science. 14: 5438-5452 |
Plé T, Mauger N, Adjoua O, et al. (2023) Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Journal of Chemical Theory and Computation. 19: 1432-1445 |
Poier PP, Adjoua O, Lagardère L, et al. (2023) Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory. The Journal of Physical Chemistry Letters. 14: 1609-1617 |
Poier PP, Jaffrelot Inizan T, Adjoua O, et al. (2022) Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory. The Journal of Physical Chemistry Letters. 4381-4388 |
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 |
Loco D, Lagardère L, Adjoua O, et al. (2021) Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Accounts of Chemical Research |
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 |