Table 2.

Calculated ACE2/RBD binding affinity changes for RBD mutants. Pearson correlation coefficient (PCC), and root mean square error (RMSE) are calculated for every method tested based on comparison to SPR results in Table 1. Stabilizing mutations with ΔΔG ≤ −0.4 kcal/mol in green, destabilizing mutations with ΔΔG ≥ 0.4 kcal/mol in red. Experimental binding affinity difference values were calculated based on SPR binding affinity (K_D) measurements for wild-type (WT) and single mutant (MT) proteins using the following formula: ΔΔG = RT ln (K_D(MT)/K_D(WT)), in units of kcal/mol. Correlation plots for all theoretical methods are provided in Figure S2. Calculations were performed on a crystal structure of ACE2/RBD (PDBID 6M0J). Protein specific residue numbering of all the mutants as in Uniprot ID P0DTC2.