Abstract: Notably, three substitutions, i.e.,
T478K,
Q493K, and
Q498R, significantly contribute to the binding energies and almost doubled the electrostatic potential (ELE) of the RBDOmic-ACE2 complex.
Abstract: Together,
T478K,
Q493K,
Q498R, and
E484A substitutions contribute to a significant drop in the ELE between RBDOmic-mAbs, particularly in etesevimab, bamlanivimab, and CT-p59.
Result: However, by performing endpoint molecular mechanics generalized born surface area (MMGBSA) binding free energy calculation, we could demonstrate a substantial increase in the binding affinity by
T478K,
Q493K, and
Q498R, leading to an overall incr