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Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease

We have studied the non-covalent interaction between PF-07321332 and SARS-CoV-2 main protease at the atomic level using a computational approach based on extensive molecular dynamics simulations with explicit solvent. PF-07321332, whose chemical structure has been recently disclosed, is a promising...

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Detalles Bibliográficos
Autores principales:	Macchiagodena, Marina, Pagliai, Marco, Procacci, Piero
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier Inc. 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8491126/ https://www.ncbi.nlm.nih.gov/pubmed/34653812 http://dx.doi.org/10.1016/j.jmgm.2021.108042

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