Table 2. Summary of the Average Energy Terms ΔEvdw, ΔEElec, ΔEPolar, ΔEApolar, and ΔGbind of the Six Different ACE2–RBD Complexes (WT, Alpha, Beta, Gamma, Delta, and Omicron)a.
| binding
energy components (kcal mol–1) |
|||||
|---|---|---|---|---|---|
| ACE2–RBD complex | ΔEvdw | ΔEElec | ΔEPolar | ΔEApolar | ΔGbind |
| WT | –77.3 ± 6.3 | –78.3 ± 5.2 | 114.1 ± 33.0 | –10.0 ± 0.9 | –51.5 ± 32.0 |
| Alpha | –68.7 ± 15.1 | –80.3 ± 12.2 | 85.6 ± 41.7 | –8.5 ± 2.0 | –72.0 ± 32.9 |
| Beta | –77.5 ± 6.0 | –96.2 ± 4.4 | 67.7 ± 27.9 | –9.1 ± 0.9 | –112.3 ± 27.6 |
| Gamma | –75.7 ± 5.6 | –96.2 ± 5.4 | 78.2 ± 31.1 | –9.3 ± 0.9 | –103.1 ± 29.3 |
| Delta | –77.1 ± 5.4 | –121.5 ± 5.4 | 108.6 ± 35.2 | –10.0 ± 0.9 | –100.0 ± 33.8 |
| Omicron | –77.8 ± 5.3 | –187.4 ± 5.4 | 129.3 ± 32.8 | –10.3 ± 0.9 | –142.6 ± 30.4 |
a
All computed energies are expressed as mean ± standard deviation.