Table 6.

The average electrostatic (ele) and van der Waals (vdW) non-bonded interactions of DM96, DM151, DM109, and DMC in water (the free state W) as well as in complex with hGSTP1-1 (the bound state P) along with the corresponding binding free energies.

Energies	$\mathit{\langle }{\mathit{V}}_{\mathit{v}\mathit{d}\mathit{W}}^{\mathit{L}-\mathit{P}}\mathit{\rangle }$ (kcal/mol)	$\mathit{\langle }{\mathit{V}}_{\mathit{v}\mathit{d}\mathit{W}}^{\mathit{L}-\mathit{W}}\mathit{\rangle }$ (kcal/mol)	$\mathit{\langle }{\mathit{V}}_{\mathit{e}\mathit{l}\mathit{e}}^{\mathit{L}-\mathit{P}}\mathit{\rangle }$ (kcal/mol)	$\mathit{\langle }{\mathit{V}}_{\mathit{e}\mathit{l}\mathit{e}}^{\mathit{L}-\mathit{W}}\mathit{\rangle }$ (kcal/mol)	$\mathit{\langle }{\mathit{V}}_{\mathit{e}\mathit{l}\mathit{e}}^{\mathit{L}-\mathit{P}}{\mathit{\rangle }}_0$ (kcal/mol)	$\mathit{\Delta }{\mathit{G}}_{\mathit{b}\mathit{i}\mathit{n}\mathit{d}\mathit{i}\mathit{n}\mathit{g}}^{\mathit{L}-\mathit{P}}$ ** (kcal/mol)
DM96
LIE average *	−40.52 ± 0.44	−23.49 ± 0.03	−36.05 ± 0.1	−36.7 ± 0.04	/	−7.83 ± 0.27
LRA average *	−40.52 ± 0.44	−23.49 ± 0.03	−36.05 ± 0.1	−36.7 ± 0.04	−0.28 ± 0.02	−8.11 ± 0.28
DM151
LIE average *	−39.88 ± 0.54	−28.23 ± 0.04	−47.52 ± 0.43	−45.91 ± 0.19	/	−7.49 ± 0.50
LRA average *	−39.88 ± 0.54	−28.23 ± 0.04	−47.52 ± 0.43	−45.91 ± 0.19	−0.23 ± 0.01	−7.73 ± 0.51
DM109
LIE average *	−34.49 ± 0.07	−24.83 ± 0.01	−21.41 ± 0.05	−20.89 ± 0.01	/	−5.38 ± 0.07
LRA average *	−34.49 ± 0.07	−24.83 ± 0.01	−21.41 ± 0.05	−20.89 ± 0.01	−0.22 ± 0.01	−5.60 ± 0.08
DMC
LIE average *	−37.08 ± 0.06	−28.80 ± 0.02	−55.11 ± 0.29	−54.4 ± 0.12	/	−4.88 ± 0.20
LRA average *	−37.08 ± 0.06	−28.80 ± 0.02	−55.11 ± 0.29	−54.4 ± 0.12	−0.21 ± 0,01	−5.09 ± 0.21

* The average values of four independent production runs are presented as mean ± standard deviation. Standard deviations were calculated from corresponding mean contributions obtained in four independent 20 ns production runs of MD simulations. ** Binding free energies were calculated with preoptimized values of α = 0.5 and β = 1.043.