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

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Authors: Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal

Journal title: Chemical Science

Journal number: 12/13

Journal publisher: Royal Society of Chemistry

Published year: 2021

Published pages: 4889-4907

DOI identifier: 10.1039/d1sc00145k

ISSN: 2041-6520