Zobrazeno 1 - 9 of 9 pro vyhledávání: '"Frédéric Célerse"'
1
An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems
Autor: Frédéric Célerse, Théo Jaffrelot Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (2), pp.968-977. ⟨10.1021/acs.jctc.1c01024⟩
We introduce a novel multilevel enhanced sampling strategy grounded on Gaussian-accelerated Molecular Dynamics (GaMD). First, we propose a GaMD multi-GPUs-accelerated implementation within the Tinker-HP molecular dynamics package. We introduce the ne
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15687d14160af574ed9c81bf22929bb9
https://hal.science/hal-03360596
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2
An Efficient GaMD Multi-Level Enhanced Sampling Strategy for Polarizable Force Fields Simulations of Large Biological Systems
Autor: Louis Lagardère, T. Jaffrelot Inizan, Jean-Philip Piquemal, Frédéric Célerse, Y. Miao, Etienne Derat, Pierre Monmarché, Olivier Adjoua
We introduce a novel multi-level enhanced sampling strategy grounded on Gaussian accelerated Molecular Dynamics (GaMD). First, we propose a GaMD multi-GPUs -accelerated implementation within Tinker-HP. For the specific use with the flexible AMOEBA po
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6732b0e7ac6742bd9051109d1fcc2f7
https://doi.org/10.33774/chemrxiv-2021-ggjfx
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3
Correction to 'Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems'
Autor: Frédéric Célerse, Louis Lagardère, Etienne Derat, Jean-Philip Piquemal
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (5), pp.3235-3236. ⟨10.1021/acs.jctc.1c00405⟩
International audience; Erratum to : J. Chem. Theory. Comput., 2019, 15, 3694-3709 (DOI: 10.1021/acs.jctc.9b00199)
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e7da5ce244a48365c72d08ce214ee6b
http://hdl.handle.net/20.500.12278/37957
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4
High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling
Autor: Pengyu Ren, Chengwen Liu, Louis Lagardère, Théo Jaffrelot Inizan, Dina El Ahdab, Frédéric Célerse, Luc-Henri Jolly, Matthieu Montes, Olivier Adjoua, Pierre Monmarché, Nathalie Lagarde, Jean-Philip Piquemal
Publikováno v: Chemical Science
Chemical Science, The Royal Society of Chemistry, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩
Chemical Science, 2021, 12 (13), pp.4889-4907. ⟨10.1039/D1SC00145K⟩
We provide an unsupervised adaptive sampling strategy capable of producing μs-timescale molecular dynamics (MD) simulations of large biosystems using many-body polarizable force fields (PFFs). The global exploration problem is decomposed into a set
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b11f49814c050122eb957706f0e41803
https://doi.org/10.26434/chemrxiv.13003166.v6
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6
Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations
Autor: Luc-Henri Jolly, Léa El Khoury, Richard G. Maroun, Jean-Philip Piquemal, Frédéric Célerse, Louis Lagardère, Nohad Gresh, Serge Bouaziz, Zeina Hobaika, Pengyu Ren, Etienne Derat
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (4), pp.2013-2020. ⟨10.1021/acs.jctc.9b01204⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.9b01204⟩
J Chem Theory Comput
The Human Immunodeficiency Virus Type 1 nucleocapsid 7 (NCp7) is a multi-functional protein formed by N-terminal and C-terminal domains surrounding two Zn-fingers, linked by a stretch of basic residues, which play a key role in the viral replication.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cb04e6de53cd0c18da68019d38ca6f9
https://hal.archives-ouvertes.fr/hal-02914655
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7
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
Autor: Louis Lagardère, Frédéric Célerse, Etienne Derat, Jean-Philip Piquemal
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3694-3709. ⟨10.1021/acs.jctc.9b00199⟩
International audience; Steered Molecular Dynamic (SMD) is a powerful technique able to accelerate rare events sampling in Molecular Dynamics (MD) simulations by applying an external force to a set of chosen atoms. Despite generating non-equilibrium
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4879c36355863e986faccb176e85d2d8
https://pubmed.ncbi.nlm.nih.gov/33908765
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9
Mechanical Acceleration of Ester Bond Hydrolysis in Polymers
Autor: Jian Wang, Xiaobin Gao, Alice Boarino, Frédéric Célerse, Clémence Corminboeuf, Harm-Anton Klok
Polymers containing ester bonds are ubiquitous. Often, these materials are mechanically challenged, which impacts their stability and degradation. While the accelerative effect of force on the degradation of polyester polymers is well recognized, lit
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab94f66d049f6b8c2fdeb064b3bf1d98
https://infoscience.epfl.ch/record/299085
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