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: J. Chem. Science Chem. Sci., 2021,12,

Journal number: 20416539

Journal publisher: Publishing

Published year: 2021

Published pages: 4889-4907

DOI identifier: 10.26434/chemrxiv.13003166.v2

ISSN: 2041-6539