Table 2. Calculated Binding Free Energies (ΔGbind, kcal·mol–1) of Ligand–2HU0 Complexes along with the Different Energy (kcal·mol–1) Contributions.
| compd | VDW | EEL | ΔGgas | ΔGGB | ΔGSA | ΔGsolv(GB) | ΔGbind(GB) | ΔGPB | ΔGSA | ΔGsolv(PB) | ΔGbind(PB) |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OSC | –24.43 | –13.22 | –37.65 | 26.42 | –3.43 | 22.99 | –14.66 | 30.26 | –2.96 | 27.31 | –10.34 |
| 9a | –29.60 | –11.23 | –40.83 | 22.50 | –4.33 | 18.17 | –22.66 | 24.37 | –3.38 | 20.99 | –19.84 |
| 9b | –25.42 | –16.36 | –41.78 | 30.50 | –3.52 | 26.98 | –14.80 | 29.46 | –3.42 | 26.04 | –15.74 |
| 9c | –43.81 | –24.61 | –68.42 | 46.30 | –5.99 | 40.31 | –28.11 | 51.79 | –4.89 | 46.89 | –21.53 |
| 9d | –32.83 | –9.27 | –42.10 | 29.07 | –4.76 | 24.31 | –17.79 | 32.98 | –4.36 | 28.62 | –13.48 |
| 9e | –45.83 | –21.40 | –67.23 | 38.18 | –5.53 | 32.65 | –34.57 | 47.08 | –4.16 | 42.92 | –24.31 |
| 9f | –40.20 | –29.39 | –69.59 | 49.43 | –5.32 | 44.10 | –25.49 | 51.91 | –4.24 | 47.67 | –21.92 |
| 9g | –37.88 | –18.82 | –56.70 | 34.28 | –5.03 | 29.26 | –27.45 | 40.77 | –3.91 | 36.85 | –19.85 |
| 9h | –24.27 | –8.47 | –32.74 | 20.43 | –3.13 | 17.31 | –15.43 | 20.97 | –3.03 | 17.93 | –14.81 |
| 9i | –33.06 | –4.97 | –38.02 | 26.23 | –4.19 | 22.04 | –15.98 | 30.47 | –3.68 | 26.79 | –11.23 |
| 9j | –46.65 | –36.40 | –83.05 | 48.25 | –6.57 | 41.69 | –41.36 | 65.40 | –5.02 | 60.39 | –22.66 |
| 9k | –35.30 | –18.43 | – 53.73 | 38.42 | –4.36 | 34.06 | –19.67 | 36.80 | –3.99 | 32.81 | –20.92 |
| 9l | –30.91 | –11.20 | –42.11 | 29.62 | –4.33 | 25.29 | –16.82 | 29.64 | –4.09 | 25.55 | –16.56 |
| 9m | –51.77 | –15.84 | –67.61 | 38.74 | –6.15 | 32.59 | –35.02 | 46.31 | –5.10 | 41.21 | –26.40 |
| 9n | –23.46 | –48.26 | –71.72 | 54.39 | –3.37 | 51.02 | –20.70 | 54.63 | –3.25 | 51.38 | –20.33 |