Free energy perturbation calculations of mutation effects on SARS-CoV-2 RBD::ACE2 binding affinity
A. P. Sergeeva, P. S. Katsamba, J. M. Sampson, F. Bahna, S. Mannepalli, N. C. Morano, L. Shapiro, R. A. Friesner, B. Honig
This study uses free energy perturbation calculations to assess how mutations in SARS-CoV-2 RBD affect binding affinity to ACE2, showing FEP's superior accuracy in identifying stabilizing mutations.
bioRxiv · Aug 1, 2022Biophysics