Table 2.
Protein-protein (ACE2-RBD) interaction energies analyses.
| Van der Waals energy (stdev.) | Electrostatic energy (stdev.) | Desolvation energy (stdev.) | Restraints violation energy (stdev.) | HADDOCK score (stdev.) | |
|---|---|---|---|---|---|
| WT | −62.9 (±4.8) | −212.3 (±27.8) | −18.4 (±3.2) | 8.3 (±11.8) | −122.9 (±3.3) |
| V367F | −62.8 (±4.4) | −185.3 (±29.3) | −23.8 (±4.2) | 15.7 (±15.1) | −122 (±2.2) |
| R408I | −59.5 (±2.3) | −244.6 (±9.7) | −15.4 (±3.3) | 24.2 (±13.7) | −121.4 (±2.6) |
| G476S | −56.7 (±1.8) | −213.5 (±14.2) | −16.5 (±2.4) | 17.1 (±15.5) | −114.2 (±2.0) |
| V483A | −61.4 (±2.4) | −214.6 (±18.2) | −19.5 (±4.3) | 16.9 (±14.8) | −122.1 (±2.3) |
| N501Y | −59.6 (±2.5) | −210.4 (±20.3) | −24.2 (±3.2) | 14.1 (±13.0) | −124.4 (±3.1) |