Single mutation induced H3N2 hemagglutinin antibody neutralization: a free energy perturbation study.


The single mutation effect on the binding affinity of H3N2 viral protein hemagglutinin (HA) with the monoclonical antibody fragment (Fab) is studied in this paper using the free energy perturbation (FEP) simulations. An all-atom protein model with explicit solvents is used to perform an aggregate of several microsecond FEP molecular dynamics simulations. A… (More)
DOI: 10.1021/jp805529z


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