Table 3. Relative Free-Energy Differences ΔFi≠1,1 between the Ligand End States for the Three Different Acceleration σ-Levels for System TRPa.
| ΔFi≠1,1 unbound
ligand |
ΔFi≠1,1 bound
ligand |
calculated
ΔΔFi≠1,1 |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| 1σ | 2σ | 3σ | 1σ | 2σ | 3σ | 1σ | 2σ | 2σ | |
| ΔF2,1 | –160.2 ± 0.8 | –163.4 ± 1.2 | –161.4 ± 0.8 | –150.6 ± 1.5 | –148.5 ± 1.2 | –160.6 ± 1.3 | 9.6 ± 1.7 | 14.9 ± 1.7 | 0.8 ± 1.5 |
| ΔF3,1 | –143.8 ± 0.9 | –142.5 ± 0.3 | –146.2 ± 1.7 | –139.1 ± 0.8 | –136.6 ± 0.6 | –136.0 ± 0.8 | 4.7 ± 1.2 | 5.9 ± 0.7 | 10.2 ± 1.9 |
| ΔF4,1 | 70.7 ± 0.3 | 70.3 ± 0.3 | 71.0 ± 0.3 | 68.6 ± 0.3 | 66.6 ± 0.5 | 63.3 ± 1.4 | –2.1 ± 0.4 | –3.7 ± 0.6 | –7.7 ± 1.4 |
| ΔF5,1 | –171.5 ± 2.5 | –166.2 ± 1.0 | –166.0 ± 0.9 | –158.9 ± 1.2 | –161.5 ± 2.1 | –158.3 ± 2.5 | 12.6 ± 2.8 | 4.7 ± 2.3 | 7.7 ± 2.7 |
| ΔF6,1 | –25.2 ± 0.1 | –25.1 ± 0.1 | –25.3 ± 0.3 | –24.1 ± 0.9 | –25.4 ± 1.3 | –19.6 ± 0.9 | 1.1 ± 0.9 | –0.3 ± 1.3 | 5.7 ± 0.9 |
| ΔF7,1 | –97.1 ± 0.5 | –97.7 ± 0.8 | –97.1 ± 0.6 | –89.8 ± 0.6 | –90.7 ± 0.6 | –84.7 ± 1.0 | 7.3 ± 0.8 | 7.0 ± 1.0 | 12.4 ± 1.2 |
| ΔF8,1 | –427.4 ± 0.6 | –425.8 ± 1.0 | –430.6 ± 1.4 | –402.6 ± 0.6 | –401.1 ± 1.6 | –395.6 ± 1.9 | 24.8 ± 0.8 | 24.7 ± 1.9 | 35.0 ± 2.4 |
a
Energy units are kilojoules per mole.