Table 3.

The predicted binding free energies and the individual energy terms for the best three scored poses of 13 complexes based on the single minimized structures using the MM/GBSA technique based on the GB^OBC1 model and the solute dielectric constant of 2

PDB	Rank	ΔEele	ΔEvdw	ΔGPB	ΔGSA	−TΔS	ΔHcal.	ΔGcal.	RMSD1a	RMSD2b
1apw	8	−21.79	−55.37	30.05	−7.86	−27.73	−54.98	−27.25	3.84	4.53
	101	−30.06	−55.09	35.94	−7.98	−23.91	−57.19	−33.28	0.00	1.38
	7	−8.71	−50.65	19.43	−6.98	−23.50	−46.91	−23.41	3.30	4.29
1bhf	20	−276.04	−39.14	258.20	−6.88	−28.54	−63.86	−35.32	4.77	5.31
	8	−293.42	−34.40	273.86	−6.54	−31.80	−60.51	−28.71	5.92	5.92
	101	−271.16	−37.93	251.62	−7.23	−27.61	−64.70	−37.09	0.00	1.77
1cbx	10	−71.98	−23.67	72.81	−3.87	−16.83	−26.72	−9.89	3.56	4.13
	9	−64.70	−18.89	58.78	−4.05	−15.39	−28.86	−13.47	3.01	1.16
	101	−81.05	−22.03	74.70	−3.86	−18.22	−32.24	−14.02	0.00	1.08
1d3d	10	−9.98	−56.55	18.30	−7.83	−19.85	−56.08	−36.23	2.29	2.81
	5	−10.14	−58.94	19.83	−7.73	−20.08	−56.98	−36.90	1.77	1.35
	6	−8.70	−58.94	20.49	−7.98	−27.19	−55.15	−27.96	3.37	4.51
1dr1	22	−23.50	−33.67	26.36	−4.23	−16.64	−35.04	−18.40	2.92	1.79
	1	−22.65	−33.43	26.52	−4.16	−18.75	−33.73	−14.98	1.05	1.20
	101	−23.19	−34.68	26.60	−4.14	−18.88	−35.40	−16.52	0.00	1.55
1exw	12	32.10	−40.57	−25.94	−6.25	−17.63	−40.65	−23.02	2.45	3.05
	1	11.13	−39.62	−9.48	−6.15	−21.93	−44.12	−22.19	1.24	1.45
	13	21.56	−39.24	−21.00	−5.96	−20.88	−44.65	−23.77	2.24	1.55
1mnc	3	−18.25	−46.15	22.62	−6.01	−22.55	−47.78	−25.23	8.58	7.45
	45	−16.44	−49.06	25.03	−6.36	−22.97	−46.83	−23.86	8.47	10.10
	11	−36.29	−38.60	33.78	−5.71	−24.26	−46.81	−22.55	1.31	1.41
1pph	29	−4.90	−34.74	2.87	−4.72	−20.27	−41.50	−21.23	4.27	4.96
	17	12.16	−43.45	−10.82	−5.44	−21.06	−47.55	−26.49	7.25	7.58
	101	−17.16	−37.36	13.62	−4.66	−23.14	−45.56	−22.42	0.00	1.20
1rgl	42	70.88	−21.97	−60.82	−3.37	−16.91	−15.27	1.64	7.44	12.16
	30	110.25	−23.05	−94.95	−3.52	−21.60	−11.27	10.33	0.99	1.79
	13	88.01	−25.58	−82.29	−3.94	−21.33	−23.80	−2.47	3.89	4.23
1tmn	9	124.74	−42.19	−111.51	−6.24	−24.33	−35.19	−10.86	6.82	8.01
	1	106.37	−41.73	−96.71	−6.41	−19.69	−38.40	−18.71	2.28	2.38
	101	97.74	−43.21	−89.42	−6.22	−16.88	−41.11	−24.23	0.00	1.52
2csc	18	−193.72	−8.87	168.62	−2.41	−15.73	−36.39	−20.66	3.16	2.49
	16	−174.91	−8.50	159.30	−2.54	−14.11	−26.66	−12.55	3.04	1.75
	13	−137.80	−8.74	124.05	−2.44	−12.62	−24.93	−12.31	1.75	2.06
2pk4	6	−75.08	−10.43	66.53	−2.74	−17.74	−21.72	−3.98	2.92	1.39
	101	−20.47	−15.44	22.02	−2.65	−15.03	−16.50	−1.47	0.00	2.63
	1	−26.30	−14.60	27.11	−2.70	−15.52	−16.49	−0.97	0.90	1.87
7tln	16	−19.61	−20.91	19.60	−3.91	−12.87	−24.84	−11.97	4.39	4.56
	10	−7.43	−24.82	11.94	−4.01	−11.65	−24.31	−12.66	1.50	1.84
	5	−8.10	−25.97	13.46	−4.20	−14.22	−24.81	−10.59	2.01	2.65

^aRMSD for pose before MD simulations

^bRMSD between the averaged structure of the MD simulations and the crystal structure