Table 1.

Binding free energies computed by the MM-PBSA method^a

System	ΔEele	ΔEvdw	ΔGnonpol	ΔGpol	ΔGele+pol	ΔGvdw+nonpol	ΔH	–TΔS	ΔGbindb	ΔGbindc	ΔGexpd
4	−6.93 ± 2.66	−41.56 ± 4.61	−5.24 ± 0.29	16.64 ± 2.68	9.71	−46.8	−37.11 ±4.10	−21.11 ± 2.81	−16.00	−15.72	−10.83
5	−8.38 ± 2.85	−30.67 ± 3.43	−4.7 ± 0.20	13.59 ± 3.03	5.21	−35.37	−30.18 ± 2.65	−19.44 ± 3.00	−10.74	−12.14	−10.19
6	−5.69 ± 2.42	−35.59 ± 2.31	−5.11 ±0.12	14.69 ± 1.89	9.00	−40.7	−31.72 ± 2.47	−21.6 ± 2.22	−10.12	−11.46	−9.29
7	−1.84 ± 2.39	−38.1 ± 2.90	−5.15 ±0.14	11.21 ± 1.83	9.37	−43.25	−33.9 ± 2.59	−21.54 ± 3.31	−12.36	−8.80	−10.10
8	−13.07 ± 2.39	−44.67 ± 2.80	−5.72 ± 0.17	21.16 ± 2.35	8.09	−50.39	−42.31 ± 2.70	−22.64 ± 4.06	−19.67	−10.28	−11.70
10	−8.61 ± 4.15	−42.7 ± 2.94	−5.66 ± 0.14	20.64 ± 4.83	12.03	−48.36	−36.35 ± 2.74	−22.03 ± 2.28	−14.32	−16.86	−10.17
r e	0.68	0.64	0.53	−0.58	0.10	0.63	0.76	0.34	0.94	−0.01

^aAll values are given in kcal/mol, and the symbols are explained in the text

^bThe binding free energy of B-ligands and MDM2 complex

^cThe binding free energy of A-ligands and MDM2 complex Standard errors of mean values

^dThe experimental binding free energies are calculated using Ki, which are in Ding

^eCorrelation coefficient between the calculated and experimental