BiophysicsbioRxiv
Free energy perturbation calculations of mutation effects on SARS-CoV-2 RBD::ACE2 binding affinity
A. P. Sergeeva, P. S. Katsamba, J. M. Sampson…·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.
DOI 10.1016/j.jmb.2023.168187