Table 3.

Binding free energies and energy components are predicted by MM/GBSA (kcal/mol).

System name	ΔEvdW	ΔEelec	ΔGGB	ΔGSA	ΔGbind
AKT1/7-Metho-2-met_isoflavone	−35.687	−1.434	16.212	−4.588	−25.497
AKT1/Beta-sitosterol	−63.367	−4.602	36.229	−7.615	−39.354
AKT1/Fumarine	−47.073	−10.635	37.235	−5.103	−25.581
AKT1/Luteolin	−36.229	−12.946	32.272	−4.649	−21.552
AKT1/Quercetin	−33.796	−82.818	96.019	−4.891	−25.486
AKT1/Stigmasterol	−51.843	−5.429	24.333	−6.085	−39.024
CASP3/Stigmasterol	−50.238	−2.783	16.606	−6.095	−42.509
MAPK8/Fumarine	−49.891	−48.479	70.778	−5.562	−33.157
PTGS2/Beta-sitosterol	−49.129	−7.473	27.628	−5.840	−34.814
PTGS2/Fumarine	−41.133	−66.329	85.504	−4.831	−26.788

ΔE_vdW: van der Waals energy.

ΔE_elec: electrostatic energy.

ΔG_GB: electrostatic contribution to solvation.

ΔG_SA: non-polar contribution to solvation.

ΔG_bind: binding free energy.