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Free Energy Perturbation Calculations of Mutation Effects on SARS-CoV-2 RBD::ACE2 Binding Affinity

The strength of binding between human angiotensin converting enzyme 2 (ACE2) and the receptor binding domain (RBD) of viral spike protein plays a role in the transmissibility of the SARS-CoV-2 virus. In this study we focus on a subset of RBD mutations that have been frequently observed in infected i...

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Detalles Bibliográficos
Autores principales:	Sergeeva, Alina P., Katsamba, Phinikoula S., Liao, Junzhuo, Sampson, Jared M., Bahna, Fabiana, Mannepalli, Seetha, Morano, Nicholas C., Shapiro, Lawrence, Friesner, Richard A., Honig, Barry
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2023
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10286572/ https://www.ncbi.nlm.nih.gov/pubmed/37355034 http://dx.doi.org/10.1016/j.jmb.2023.168187

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