Table 1.
Binding free energy for tweezer/K214 complex and decomposition to electrostatic interaction, van der Walls interaction, solvation free energies, and entropy.
| Complex | Receptor | Ligand | Delta | |
|---|---|---|---|---|
| EvdW | −1030.74 (19.99) | −1000.56 (19.61) | 3.62 (1.17) | −33.80 (3.09) |
| Eele | −6047.66 (151.07) | −6094.35 (136.52) | −205.99 (3.60) | 252.69 (29.08) |
| EGB | −4988.24 (130.87) | −4566.88 (118.60) | −181.83 (2.04) | −239.53 (25.73) |
| Esurf | 96.48 (1.85) | 95.60 (1.82) | 4.68 (0.07) | −3.79 (0.25) |
| Ggas | −1298.46 (147.82) | −1617.38 (134.66) | 100.06 (6.95) | 218.85 (28.42) |
| Gsolv | −4891.76 (130.45) | −4471.28 (118.05) | −177.15 (2.04) | −243.33 (25.82) |
| Egas+Gsol | −6190.22 (47.05) | −6088.66 (46.19) | −77.09 (6.78) | −24.47 (4.13) |
| TStotal | 2628.30 (7.61) | 2578.96 (7.37) | 71.26 (0.12) | −21.93 (2.25) |
| −2.54 | ||||
| −8.9 ~-6.2 |
Energies are in kcal·mol−1. Numbers in parentheses are standard deviations.