Integrating Conformational Dynamics and Perturbation-Based Network Modeling for Mutational Profiling of Binding and Allostery in the SARS-CoV-2 Spike Variant Complexes with Antibodies: Balancing Local and Global Determinants of Mutational Escape Mechanisms

In this study, we combined all-atom MD simulations, the ensemble-based mutational scanning of protein stability and binding, and perturbation-based network profiling of allosteric interactions in the SARS-CoV-2 spike complexes with a panel of cross-reactive and ultra-potent single antibodies (B1-182...

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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/PMC9313167/
https://www.ncbi.nlm.nih.gov/pubmed/35883520
http://dx.doi.org/10.3390/biom12070964

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9313167/
https://www.ncbi.nlm.nih.gov/pubmed/35883520
http://dx.doi.org/10.3390/biom12070964

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