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Article

Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling.

Journal of the Royal Society, Interface - 1 Feb 2024

Zaccaria Marco, Genovese Luigi, Lawhorn Brigitte E, Dawson William, Joyal Andrew S, Hu Jingqing, Autissier Patrick, Nakajima Takahito, Johnson Welkin E, Fofana Ismael, Farzan Michael, Momeni Babak

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 the electronic structure for approximately 13 000 atoms to predict and characterize binding of SARS-CoV-2 spike variants to the human ACE2 (hACE2) receptor using the quantum mechanics complexity reduction (QM-CR) approach....

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Source

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Identifiers

PMID: 38320601
DOI: 10.1098/rsif.2023.0614
PMCID: PMC10846948

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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