Molecular rationale for SARS-CoV-2 spike circulating mutations able to escape bamlanivimab and etesevimab monoclonal antibodies.

As such, the variation in binding free energy between the wild-type and a mutant spike protein carrying either E or T at position 417 in complex with the LY-CoV016 mAb is predicted to be quite significant (ΔΔG CoV-2 (K417E) = − 7.56 ± 0.18 kcal/mol and ΔΔG CoV-2 (K417T) = − 7.14 ± 0.09 kcal/mol, Fig. 6 A, Table S18 ).

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