Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition

Journal 2022

URL:  https://linkinghub.elsevier.com/retrieve/pii/S1093326321002217

Authors: Liang, Julia / Pitsillou, Eleni / Ververis, Katherine / Guallar, Victor / Hung, Andrew / Karagiannis, Tom

Publication: Journal of Molecular Graphics and Modelling

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