Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design

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[Image: see text] The catalytic reaction in SARS-CoV-2 main protease is activated by a proton transfer (PT) from Cys145 to His41. The same PT is likely also required for the covalent binding of some inhibitors. Here we use a multiscale computational approach to investigate the PT thermodynamics in t...

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Detalles Bibliográficos
Autores principales: Zanetti-Polzi, Laura, Smith, Micholas Dean, Chipot, Chris, Gumbart, James C., Lynch, Diane L., Pavlova, Anna, Smith, Jeremy C., Daidone, Isabella
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8097931/
https://www.ncbi.nlm.nih.gov/pubmed/33900080
http://dx.doi.org/10.1021/acs.jpclett.1c00425
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