TABLE 4.
Binding free energy components of HSA-1MYR complex in the single-trajectory method (in units of kcal/mol)
| ΔEele | ΔEvdw | ΔGSA | ΔGPB | ΔGmmpbsa | TΔS | ΔGbind | |
|---|---|---|---|---|---|---|---|
| Site 1* | −3.0 (0.1) | −37.6 (0.2) | −5.3 (0.01) | 17.2 (0.2) | −28.8 (0.2) | −18.3 (1.0) | −10.5 (1.0) |
| Site 2 | −7.9 (0.2) | −39.2 (0.1) | −5.5 (0.004) | 27.0 (0.2) | −25.5 (0.2) | −22.0 (2.4) | −3.6 (2.4) |
| Site 3 | −34.9 (0.3) | −37.5 (0.2) | −5.2 (0.01) | 42.5 (0.2) | −35.1 (0.2) | −20.2 (1.4) | −15.0 (1.4) |
| Site 4 | −6.4 (0.3) | −36.9 (0.1) | −5.3 (0.006) | 18.3 (0.2) | −30.3 (0.2) | −18.7 (1.8) | −11.7 (1.9) |
| Site 5 | −10.6 (0.2) | −41.5 (0.1) | −5.2 (0.006) | 24.0 (0.2) | −33.3 (0.2) | −18.4 (1.1) | −14.9 (1.1) |
| Site 6 | −4.2 (0.1) | −39.4 (0.1) | −5.2 (0.005) | 21.8 (0.2) | −27.0 (0.2) | −21.4 (1.4) | −5.6 (1.4) |
| Site 7 | −11.0 (0.4) | −31.8 (0.1) | −5.1 (0.007) | 25.8 (0.4) | −22.1 (0.2) | −18.1 (2.2) | −4.0 (2.2) |