Table 1. Binding free energies calculated by MM-GBSA method (kcal·mol−1).
Energy a | PMI+MDMX | pDI+MDMX | WK23+MDMX | WW9+MDMX |
---|---|---|---|---|
ΔEele | -136.2±7.6 b | -141.9±8.4 | -32.9±6.4 | -53.1±6.8 |
ΔEvdw | -64.8±2.1 | -55.1±2.1 | -36.0±1.9 | -37.1±1.4 |
ΔGnonpol | -9.5±0.1 | -8.5±0.3 | -5.1±0.1 | -5.5±0.2 |
ΔGpol | 158.3±8.7 | 161.9±10.2 | 46.7±6.8 | 67.1±7.2 |
-TΔS | 38.9±1.2 | 32.9±1.6 | 18.9±1.1 | 19.7±1.5 |
ΔGbind | -13.3 | -10.7 | -8.4 | -8.9± |
ΔGexp | -10.1 | -8.5 | -6.1 | -6.8± |
a Component: ΔEele: electrostatic energy in the gas phase; ΔEvdw: van der Waals energy; ΔGnopol: non-polar solvation energy; ΔGpol: polar solvation energy; -TΔS: total entropy contribution; ΔGbind = ΔGgas+sol−TΔS.
b The signs “±” represent standard errors determined by using .