1. Binding Free Energy Results for SARS-CoV-2 Systems Calculated Using the MM/GBSA .
| parameter | WT | Omicron | XBB.1.9.2 | EG.5 |
|---|---|---|---|---|
| ΔE elec | –610.70 ± 0.94 | –1346.66 ± 1.15 | –1379.37 ± 1.30 | –1366.61 ± 1.07 |
| ΔE vdW | –99.79 ± 0.17 | –98.29 ± 0.20 | –102.95 ± 0.21 | –95.90 ± 0.17 |
| ΔG GB | 665.55 ± 0.89 | 1390.72 ± 1.09 | 1442.23 ± 1.27 | 1403.48 ± 1.02 |
| ΔE nonpolar | –13.54 ± 0.02 | –13.91 ± 0.02 | –14.70 ± 0.03 | –13.35 ± 0.02 |
| ΔG solv | 652.01 ± 0.88 | 1376.81 ± 1.08 | 1427.53 ± 1.26 | 1390.13 ± 1.01 |
| ΔG gas | –710.49 ± 0.07 | –1444.96 ± 0.13 | –1482.32 ± 0.12 | –1462.51 ± 0.09 |
| ΔG bind | –58.49 ± 0.04 | –68.15 ± 0.02 | –54.79 ± 0.02 | –72.38 ± 0.03 |
a
All energy values are reported in kcal mol–1.