Table 2. Binding Free Energy (kcal mol–1) Calculated by the MM-PBSA method for 100 Snapshots of MD Simulationa.
| proteins |
|||
|---|---|---|---|
| energy | LasI | LasR | CviR′ |
| ΔEvdW | –20.2 ± 0.6 | –20.6 ± 0.5 | –21.4 ± 0.2 |
| ΔEele | –1.4 ± 1.1 | –17.1 ± 0.5 | –13.6 ± 0.1 |
| ΔEPSE | 15.1 ± 0.4 | 25.7 ± 0.3 | 27.1 ± 0.1 |
| ΔESSASA | –2.1 ± 0.1 | –2.2 ± 0.1 | –2.3 ± 0.1 |
| ΔEBE | –8.6 ± 0.1 | –14.2 ± 1.4 | –10.3 ± 0.1 |
a
ΔEvdW: van der Waals energy, ΔEele: electrostatic energy, ΔEPSE: polar solvation energy, ΔESASA: solvent accessible surface area energy, and ΔEBE: binding energy.