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Inhibition Mechanism of SARS‐CoV‐2 Main Protease with Ketone‐Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs

We present the results of classical and QM/MM simulations for the inhibition of SARS‐CoV‐2 3CL protease by a hydroxymethylketone inhibitor, PF‐00835231. In the noncovalent complex the carbonyl oxygen atom of the warhead is placed in the oxyanion hole formed by residues 143 to 145, while P1–P3 groups...

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Detalles Bibliográficos
Autores principales:	Ramos‐Guzmán, Carlos A., Ruiz‐Pernía, J. Javier, Tuñón, Iñaki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2021
Materias:	Research Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8653175/ https://www.ncbi.nlm.nih.gov/pubmed/34581471 http://dx.doi.org/10.1002/anie.202110027

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