Tuning proton transfer thermodynamics in SARS-Cov-2 main protease: implications for catalysis and inhibitor design

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The catalytic reaction in SARS-CoV-2 main protease is activated by a proton transfer (PT) from Cys145 to His41. The same PT reaction is likely also required for the covalent binding of some classes of inhibitors. Here we use a hybrid quantum/classical approach to investigate the PT thermodynamics in...

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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: ChemRxiv 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7668740/
https://www.ncbi.nlm.nih.gov/pubmed/33200115
http://dx.doi.org/10.26434/chemrxiv.13200227
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