Table 5. Binding energies of ligands in different systems calculated by MM/PBSA.
| DELTA | ZMR(09N1) | ZMR(N8) | ETT(09N1) | ETT(N8) | Lig1(09N1) |
|---|---|---|---|---|---|
| ΔEelectrostatic | -222.08 (19.27) | -209.86 (20.25) | -90.72 (8.37) | -87.05 (6.89) | -311.80i (15.33)ii |
| ΔEvdW | -25.87 (4.73) | -31.50 (4.01) | -36.37 (3.51) | -38.84 (3.23) | -70.71 (4.99) |
| ΔEinternal | 0.00 (0.00) | 0.00 (0.00) | 0.00 (0.00) | 0.00 (0.00) | 0.00 (0.00) |
| ΔEMM | -247.95 (17.13) | -241.36 (19.04) | -127.09 (7.74) | -125.89 (6.74) | -382.50 (14.09) |
| ΔGSA | -5.10 (0.09) | -5.03 (0.10) | -6.37 (0.23) | -6.90 (0.20) | -10.21 (0.17) |
| ΔGPB | 217.72 (10.43) | 209.84 (13.53) | 126.42 (8.20) | 124.27 (8.49) | 330.03 (11.39) |
| ΔGsol | 212.62 (10.44) | 204.81 (13.55) | 120.05 (8.14) | 117.37 (8.43) | 319.82 (11.34) |
| ΔGbind+T∆S | -35.33 (10.03) | -36.55 (8.17) | -7.04 (6.19) | -8.52 (5.98) | -62.68 (7.83) |
i unit of energy is kcal/mol.
ii The statistical error was estimated on the basis of the deviation between block averages.