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Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations

[Image: see text] We analyzed a 100 μs MD trajectory of the SARS-CoV-2 main protease by a non-parametric data analysis approach which allows characterizing a free energy landscape as a simultaneous function of hundreds of variables. We identified several conformations that, when visited by the dynam...

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Detalles Bibliográficos
Autores principales:	Carli, Matteo, Sormani, Giulia, Rodriguez, Alex, Laio, Alessandro
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7755075/ https://www.ncbi.nlm.nih.gov/pubmed/33306377 http://dx.doi.org/10.1021/acs.jpclett.0c03182

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