Integrative Computational Modeling of Distinct Binding Mechanisms for Broadly Neutralizing Antibodies Targeting SARS-CoV-2 Spike Omicron Variants: Balance of Evolutionary and Dynamic Adaptability in Shaping Molecular Determinants of Immune Escape

Integrative Computational Modeling of Distinct Binding Mechanisms for Broadly Neutralizing Antibodies Targeting SARS-CoV-2 Spike Omicron Variants: Balance of Evolutionary and Dynamic Adaptability in Shaping Molecular Determinants of Immune Escape

In this study, we conducted a comprehensive analysis of the interactions between the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein and four neutralizing antibodies—S309, S304, CYFN1006, and VIR-7229. Using integrative computational modeling that combined all-atom molecular dynamics (...

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Bibliographic Details
Main Authors: Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady Verkhivker
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Viruses
Subjects:
SARS-CoV-2 spike protein
Omicron variants
antibody binding
immune escape
molecular dynamics
protein stability
Online Access:https://www.mdpi.com/1999-4915/17/6/741
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