Article

Mechanistic investigation of SARS-CoV-2 Omicron variant spike mutants via full quantum mechanical modeling

2021-12-03

Abstract excerpt

Ab initio quantum mechanical models can characterize and predict intermolecular binding, but only recently have models including more than a few hundred atoms gained traction. Here, we simulate ∼13,000 atoms to predict and characterize binding of SARS-CoV-2 spike variants to the human receptor ACE2 (hACE2). We compare four spike variants in our analysis: Wuhan, Omicron, and two Omicron-based variants. To assess bi...

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Literature Corpus work: fbaaf756-d552-5923-b735-85f9616366e1
DOI: 10.1101/2021.12.01.470748

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