Probing Mechanisms of Binding and Allostery in the SARS-CoV-2 Spike Omicron Variant Complexes with the Host Receptor: Revealing Functional Roles of the Binding Hotspots in Mediating Epistatic Effects and Communication with Allosteric Pockets

In this study, we performed all-atom MD simulations of RBD–ACE2 complexes for BA.1, BA.1.1, BA.2, and BA.3 Omicron subvariants, conducted a systematic mutational scanning of the RBD–ACE2 binding interfaces and analysis of electrostatic effects. The binding free energy computations of the Omicron RBD...

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Detalles Bibliográficos
Autores principales: Verkhivker, Gennady, Agajanian, Steve, Kassab, Ryan, Krishnan, Keerthi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9569682/
https://www.ncbi.nlm.nih.gov/pubmed/36232845
http://dx.doi.org/10.3390/ijms231911542

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9569682/
https://www.ncbi.nlm.nih.gov/pubmed/36232845
http://dx.doi.org/10.3390/ijms231911542

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