Mutational Scanning and Binding Free Energy Computations of the SARS-CoV-2 Spike Complexes with Distinct Groups of Neutralizing Antibodies: Energetic Drivers of Convergent Evolution of Binding Affinity and Immune Escape Hotspots.

doi:10.3390/ijms26041507

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Mutational Scanning and Binding Free Energy Computations of the SARS-CoV-2 Spike Complexes with Distinct Groups of Neutralizing Antibodies: Energetic Drivers of Convergent Evolution of Binding Affinity and Immune Escape Hotspots.

International journal of molecular sciences - 11 Feb 2025

Alshahrani Mohammed, Parikh Vedant, Foley Brandon, Raisinghani Nishank, Verkhivker Gennady

Abstract excerpt

The rapid evolution of SARS-CoV-2 has led to the emergence of variants with increased immune evasion capabilities, posing significant challenges to antibody-based therapeutics and vaccines. In this study, we conducted a comprehensive structural and energetic analysis of SARS-CoV-2 spike receptor-binding domain (RBD) complexes with neutralizing antibodies from four distinct groups (A-D), including group A...

Read the complete abstract on PubMed

Topics

Spike Glycoprotein, Coronavirus
Antibodies, Neutralizing
SARS-CoV-2
Antibodies, Viral
Humans

Methodology Data sources Editorial policy Privacy Delete account & data About Contact Helena Bioinformatics

Immune Evasion

Thermodynamics

Mutation

COVID-19

Protein Binding

Molecular Dynamics Simulation

Evolution, Molecular

Binding Sites

Source

Open in PubMed Open full text

Identifiers

PMID: 40003970
DOI: 10.3390/ijms26041507
PMCID: PMC11855367

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