Table 1.
Binding free energy for WT systems (SARS-CoV-2) and variants (Alpha/Delta/Omicron).
| Energy (kcal/mol) | WT | Alpha | Delta | Omicron |
|---|---|---|---|---|
| ∆Evdw | − 95.6 (0.18) | − 107.3 (0.21) | − 103.4 (0.16) | − 96.4 (0.16) |
| ∆Eele | − 625.8 (0.94) | − 608.5 (0.91) | − 955.1 (1.05) | − 1381.7 (1.24) |
| ∆EGB | 675.0 (0.87) | 667.5 (0.87) | 1006.3 (1.01) | 1416.2 (1.15) |
| ∆Esurf | − 13.4 (0.02) | − 14.5 (0.02) | − 13.9 (0.02) | − 13.5 (0.02) |
| ∆Ggas | − 721.3 (0.96) | − 715.8 (0.91) | − 1058.5 (1.09) | − 1478.1 (1.24) |
| ∆Gsol | 661.6 (0.86) | 653.0 (0.86) | 992.4 (0.99) | 1402.7 (1.15) |
| ∆Gbind (MMGBSA) | − 59.7 (0.28) | − 62.8 (0.23) | − 66.1 (0.21) | − 75.4 (0.23) |