Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations

The main protease (M(pro)) in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) catalyzes the cleavage of polyproteins for viral replication. Here, large-scale quantum molecular dynamics and metadynamics simulations for ligand-free M(pro) were performed, where all the atoms were treated q...

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Detalles Bibliográficos
Autores principales: Ono, Junichi, Koshimizu, Uika, Fukunishi, Yoshifumi, Nakai, Hiromi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8863314/
https://www.ncbi.nlm.nih.gov/pubmed/35221345
http://dx.doi.org/10.1016/j.cplett.2022.139489

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8863314/
https://www.ncbi.nlm.nih.gov/pubmed/35221345
http://dx.doi.org/10.1016/j.cplett.2022.139489

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