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Royal Society of Chemistry, Chemical Science, 13(12), p. 4889-4907, 2021

DOI: 10.1039/d1sc00145k

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

Journal article published in 2021 by Théo Jaffrelot Inizan ORCID, Frédéric Célerse ORCID, Olivier Adjoua, Dina El Ahdab ORCID, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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).