Table 2. Relative Free-Energy Differences ΔFi≠1,1 between the Ligand End States for the Three Different Acceleration σ-Levels for System GRA2a.
| ΔFi≠1,1 unbound
ligand |
ΔFi≠1,1 two
bound ligands |
calculated
ΔΔFi≠1,1 |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| 1σ | 2σ | 3σ | 1σ | 2σ | 3σ | 1σ | 2σ | 3σ | |
| ΔF2,1 | –111.2 ± 0.3 | –111.0 ± 0.2 | –110.8 ± 0.1 | n.a. | –224.4 ± 1.6 | –231.4 ± 1.2 | n.a. | –2.4 ± 1.7 | –9.8 ± 1.0 |
| ΔF3,1 | 22.6 ± 0.2 | 22.5 ± 0.2 | 22.4 ± 0.1 | n.a. | 45.5 ± 1.5 | 39.6 ± 1.4 | n.a. | 0.5 ± 1.5 | –5.3 ± 1.2 |
| ΔF4,1 | 8.9 ± 0.2 | 8.6 ± 0.1 | 8.7 ± 0.1 | n.a. | 7.3 ± 1.7 | 24.8 ± 2.3 | n.a. | –9.9 ± 1.7 | 7.5 ± 2.1 |
| ΔF5,1 | –53.6 ± 0.3 | –54.3 ± 0.2 | –54.4 ± 0.1 | n.a. | –116.5 ± 1.5 | –118.0 ± 0.6 | n.a. | –7.8 ± 1.6 | –9.3 ± 0.4 |
| ΔF6,1 | –90.6 ± 0.3 | –90.9 ± 0.2 | –90.7 ± 0.1 | n.a. | –187.5 ± 1.6 | –197.0 ± 1.3 | n.a. | –5.6 ± 1.6 | –15.6 ± 1.1 |
| ΔF7,1 | –104.3 ± 0.2 | –104.8 ± 0.2 | –104.5 ± 0.1 | n.a. | –218.1 ± 1.7 | –207.1 ± 1.8 | n.a. | –8.6 ± 1.7 | 2.0 ± 1.6 |
| ΔF8,1 | –135.0 ± 0.2 | –135.7 ± 0.2 | –135.8 ± 0.1 | n.a. | –289.5 ± 1.6 | –292.5 ± 1.3 | n.a. | –18.1 ± 1.6 | –20.9 ± 1.1 |
| ΔF9,1 | 60.3 ± 0.3 | 60.5 ± 0.2 | 60.5 ± 0.1 | n.a. | 108.8 ± 1.5 | 124.8 ± 1.9 | n.a. | –12.2 ± 1.6 | 3.9 ± 1.7 |
| ΔF10,1 | –73.0 ± 0.3 | –73.4 ± 0.2 | –73.3 ± 0.1 | n.a. | –162.6 ± 1.5 | –160.0 ± 1.4 | n.a. | –15.8 ± 1.6 | –13.3 ± 1.2 |
| ΔF11,1 | –47.8 ± 0.3 | –48.0 ± 0.2 | –48.2 ± 0.1 | n.a. | –117.2 ± 1.5 | –94.3 ± 1.4 | n.a. | –21.1 ± 1.6 | 2.1 ± 1.2 |
| ΔF12,1 | –55.3 ± 0.4 | –54.9 ± 0.2 | –54.8 ± 0.2 | n.a. | –123.3 ± 1.6 | –113.1 ± 1.9 | n.a. | –13.5 ± 1.6 | –3.6 ± 1.5 |
| ΔF13,1 | –156.0 ± 0.3 | –157.0 ± 0.2 | –156.9 ± 0.1 | n.a. | –340.2 ± 1.6 | –338.5 ± 1.5 | n.a. | –26.2 ± 1.7 | –24.8 ± 1.3 |
| ΔF14,1 | –130.8 ± 0.3 | –131.6 ± 0.2 | –131.6 ± 0.1 | n.a. | –286.9 ± 1.6 | –270.5 ± 1.7 | n.a. | –23.7 ± 1.6 | –7.4 ± 1.5 |
| ΔF15,1 | –38.0 ± 0.5 | –37.7 ± 0.2 | –37.7 ± 0.1 | n.a. | –102.3 ± 1.7 | –79.1 ± 2.5 | n.a. | –27.0 ± 1.7 | –3.7 ± 2.3 |
| ΔF16,1 | –123.1 ± 0.4 | –123.2 ± 0.2 | –123.3 ± 0.2 | n.a. | –277.7 ± 2.1 | –260.3 ± 2.4 | n.a. | –31.2 ± 2.1 | –13.6 ± 2.0 |
a
Energy units are kilojoules per mole. n.a. = not available.