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Article

Electrostatic Interactions Are the Primary Determinant of the Binding Affinity of SARS-CoV-2 Spike RBD to ACE2: A Computational Case Study of Omicron Variants.

International journal of molecular sciences - 26 Nov 2022

Sang Peng, Chen Yong-Qin, Liu Meng-Ting, Wang Yu-Ting, Yue Ting, Li Yi, Yin Yi-Rui, Yang Li-Quan

Abstract excerpt

To explore the mechanistic origin that determines the binding affinity of SARS-CoV-2 spike receptor binding domain (RBD) to human angiotensin converting enzyme 2 (ACE2), we constructed the homology models of RBD-ACE2 complexes of four Omicron subvariants (BA.1, BA.2, BA.3 and BA.4/5), and compared them with wild type complex (RBDWT-ACE2) in terms of various structural dynamic properties by molecular dynamics (MD)...

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Identifiers

PMID: 36499120
DOI: 10.3390/ijms232314796
PMCID: PMC9740405

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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