Table 5.

Binding free energy values for the representative and mutated Severe Acute Respiratory Syndrome Coronavirus-2 spike protein-ACE2 complexes.

Residue mutated	Spike	ACE2	Spike-ACE2 complex	ΔG
Tyr:489:Ala	−67555.8	−11759.4	−79366.7	−51.48
Phe:486:Ala	−67585.2	−11759.4	−79396.3	−51.64
Tyr:505:Ala	−67567.4	−11759.4	−79382.4	−55.61
Gln:493:Ala	−67521.5	−11759.4	−79337.1	−56.21
Asn:501:Ala	−67505.7	−11759.4	−79321.5	−56.41
Thr:500:Ala	−67555	−11759.4	−79372	−57.53
Tyr:449:Ala	−67557.1	−11759.4	−79374.2	−57.74
Ser:494:Ala	−67557.1	−11759.4	−79374.2	−57.74
Phe:456:Ala	−67572.5	−11759.4	−79387.6	−57.76
Lys:455:Ala	−67567.5	−11759.4	−79385.9	−58.95
Thr:478:Ala	−67557.5	−11759.4	−79376.6	−59.65
Asn:487:Ala	−67502.3	−11759.4	−79321.3	−59.65
Gln:498:Ala	−67520.7	−11759.4	−79340.1	−60.04
Phe:490:Ala	−67588.4	−11759.4	−79408.2	−60.41
Val:445:Ala	−67572.2	−11759.4	−79391.8	−60.25
Glu:484:Ala	−67522.4	−11759.4	−79342.9	−61.09

ΔG: Binding free energy, ΔΔG: binding energy difference between the representative and mutated complex structure.