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

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused the ongoing COVID-19 pandemic. With some notable exceptions, safe and effective vaccines, which are now being widely distributed globally, have largely begun to stabilise the situation. However, emerging variants of concern...

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Detalles Bibliográficos
Autores principales: Liang, Julia, Pitsillou, Eleni, Ververis, Katherine, Guallar, Victor, Hung, Andrew, Karagiannis, Tom C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Inc. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8504156/
https://www.ncbi.nlm.nih.gov/pubmed/34655918
http://dx.doi.org/10.1016/j.jmgm.2021.108050

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