Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures

We employ a recently developed complexity-reduction quantum mechanical (QM-CR) approach, based on complexity reduction of density functional theory calculations, to characterize the interactions of the SARS-CoV-2 spike receptor binding domain (RBD) with ACE2 host receptors and antibodies. QM-CR oper...

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Detalles Bibliográficos
Autores principales: Zaccaria, Marco, Genovese, Luigi, Dawson, William, Cristiglio, Viviana, Nakajima, Takahito, Johnson, Welkin, Farzan, Michael, Momeni, Babak
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2022
Materias:
Biological, Health, and Medical Sciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9802038/
https://www.ncbi.nlm.nih.gov/pubmed/36712320
http://dx.doi.org/10.1093/pnasnexus/pgac180

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