Computational rescue of antibody binding to monkeypox virus E8L: from electrostatic repulsion to salt bridge-enhanced affinity.

Abstract excerpt

The ongoing Mpox (monkeypox) outbreak underscores the need for effective therapeutic antibodies. Antibody VACV-66 binds strongly to the vaccinia virus D8 protein but shows markedly reduced cross-reactivity to the MPXV homolog E8L, despite >95% sequence identity. In this study, we combined AlphaFold3 modeling, molecular dynamics simulations, and ASGB-IE free energy calculations to investigate this mechanism and...

Topics

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• Antibodies, Viral
• Molecular Dynamics Simulation
• Mutation
• Protein Binding
• Salts