Table 3.

The detailed EPB energy changes for six selected complexes for the calculations reported in Table 2. Grid spacings are in Angstrom, and the free energies are in kcal/mol.

	Spacing	0.25	0.50	1.00
CDK+PKA (1Q8W) ΔG=−8.22	ΔGpb	38.22	38.05	37.66
	Gcomplex	−1015.08	−1009.11	−989.98
	Greceptor	−1037.07	−1030.98	−1011.63
	Gligand	−16.23	−16.18	−16.01
Glucosidase (2J75) ΔG=−10.01	ΔGpb	18.45	18.16	17.15
	Gcomplex	−1155.17	−1148.50	−1127.40
	Greceptor	−1164.35	−1157.53	−1136.03
	Gligand	−9.26	−9.13	−8.52
Thrombin (1VZQ) ΔG=−17.52	ΔGpb	3.75	3.36	2.26
	Gcomplex	−1013.07	−1008.16	−992.10
	Greceptor	−998.43	−993.21	−976.32
	Gligand	−18.39	−18.31	−18.03
Trypsin (1O2Q) ΔG=−18.87	ΔGpb	19.87	19.67	18.94
	Gcomplex	−531.31	−527.06	−513.28
	Greceptor	−540.93	−536.51	−522.09
	Gligand	−10.26	−10.22	−10.13
Urokinase (1C5Z) ΔG=−13.23	ΔGpb	38.41	38.32	37.97
	Gcomplex	−660.30	−655.93	−641.54
	Greceptor	−684.76	−680.31	−665.62
	Gligand	−13.96	−13.94	−13.89
Factor Xa (1LPZ) ΔG=−20.19	ΔGpb	12.93	12.77	12.31
	Gcomplex	−687.45	−682.79	−668.09
	Greceptor	−683.83	−679.08	−664.12
	Gligand	−16.55	−16.48	−16.28