Table 1.

Binding free energies computed by MM-GBSA method ^a.

Components b	pDI6W + MDM2		pDI6W + MDMX		WK23 + MDM2		WK23 + MDMX
	mean	std c	Mean	std c	mean	std c	mean	std c
ΔGele	−135.20	0.41	−144.89	0.32	−0.95	0.01	−1.78	0.05
ΔGvdw	−67.76	0.16	−65.49	0.17	−40.05	0.21	−36.26	0.31
ΔGpol	149.67	0.31	169.18	0.36	11.05	0.08	12.18	0.10
ΔGnopol	−9.18	0.05	−9.11	0.02	−5.36	0.21	−5.41	0.02
ΔGele + pol	23.65	0.20	24.29	0.20	10.09	0.06	10.39	0.07
ΔGgb	−53.29	0.23	−50.31	0.24	−35.31	0.14	−31.28	0.14
−TΔS	31.36	0.12	30.57	0.21	18.50	0.11	15.61	0.18
ΔGbind	−21.93		−19.74		−16.81		−14.89
ΔGexpd	−10.5		−9.73		−8.26		−6.08

^aAll values are given in kcal·mol⁻¹;

^bComponent: ΔG_ele: electrostatic energy in the gas phase; ΔG_vdw: van der Waals energy; ΔG_nopol: non-polar solvation energy; ΔG_pol: polar salvation energy; ΔG_ele+pol = ΔG_ele + ΔG_pol: polar interaction energy; ΔG_gb = ΔG_vdw + ΔG_nopol + ΔG_ele+pol; −TΔS: total entropy contribution; ΔG_bind = ΔG_gb − TΔS;

^cStandard errors of the mean;

^dThe experimental values ΔG_exp were derived from the experimental IC₅₀ values in References [14,24] by using the equation ΔG ≈ −RTlnIC₅₀.