. Author manuscript; available in PMC: 2023 Sep 6.

Published in final edited form as: J Phys Chem B. 2020 Jul 6;124(28):5907–5912. doi: 10.1021/acs.jpcb.0c04317

Table 1.

CG MCPT results after mutating residues at key positions between ACE2-SARS-CoV-2 (N439, L455, F486, Q493, Q498, N501) and ACE2-SARS-CoV (R426, Y442, L472, N479, Y484, T487) complexes. Energy unit in kcal/mol.

Residue #	ACE2-SARS-CoV-2 mutation	ACE2-SARS-CoV mutation
Wild-type	−70.71	−66.45
N439/R426	−70.79	−61.98
L455/Y442	−75.61	−62.20
F486/L472	−72.39	−53.23
Q493/N479	−75.14	−63.79
Q498/Y484	−73.90	−57.10
N501/T487	−73.80	−58.08
All 6	−73.05	−58.81