Article

Anticipating future SARS-CoV-2 variants of concern through <i>ab initio</i> quantum mechanical modeling

2021-11-29

Abstract excerpt

Evolved SARS-CoV-2 variants are currently challenging the efficacy of first-generation vaccines, largely through the emergence of spike protein mutants. Among these variants, Delta is presently the most concerning. We employ an ab initio quantum mechanical model based on Density Functional Theory to characterize the spike protein Receptor Binding Domain (RBD) interaction with host cells and gain mechanistic insig...

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Literature Corpus work: 1b2442bc-5b2a-5081-a826-9d0956f67f89
DOI: 10.1101/2021.11.25.470044

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