High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

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 of separate MD trajectories that can be restarted w...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Jaffrelot Inizan, Théo, Célerse, Frédéric, Adjoua, Olivier, El Ahdab, Dina, Jolly, Luc-Henri, Liu, Chengwen, Ren, Pengyu, Montes, Matthieu, Lagarde, Nathalie, Lagardère, Louis, Monmarché, Pierre, Piquemal, Jean-Philip
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2021
Assuntos:
Chemistry
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8179654/
https://ncbi.nlm.nih.gov/pubmed/34168762
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d1sc00145k
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