Comparative Analysis of Conformational Dynamics and Systematic Characterization of Cryptic Pockets in the SARS-CoV-2 Omicron BA.2, BA.2.75 and XBB.1 Spike Complexes with the ACE2 Host Receptor: Confluence of Binding and Structural Plasticity in Mediating Networks of Conserved Allosteric Sites

In the current study, we explore coarse-grained simulations and atomistic molecular dynamics together with binding energetics scanning and cryptic pocket detection in a comparative examination of conformational landscapes and systematic characterization of allosteric binding sites in the SARS-CoV-2...

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Detalles Bibliográficos
Autores principales: Alshahrani, Mohammed, Gupta, Grace, Xiao, Sian, Tao, Peng, Verkhivker, Gennady
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10612107/
https://www.ncbi.nlm.nih.gov/pubmed/37896850
http://dx.doi.org/10.3390/v15102073

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10612107/
https://www.ncbi.nlm.nih.gov/pubmed/37896850
http://dx.doi.org/10.3390/v15102073

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