TABLE 2.

Binding Free Energies of the complexes.

	MMGBSA				MMPBSA
	Energy Component	Average	Std. Dev.	Std. Err. of Mean	Energy Component	Average	Std. Dev.	Std. Err. of Mean
Compound 1064	VDWAALS	–35.1814	3.2543	0.3254	VDWAALS	–35.1814	3.2543	0.3254
	EEL	–196.9409	10.4290	1.0429	EEL	–196.9409	10.4290	1.0429
	EGB	218.0214	8.8511	0.8851	EPB	203.9634	8.6698	0.8670
	ESURF	–4.3052	0.1455	0.0146	ENPOLAR	–3.2338	0.0879	0.0088
	−	−	−	−	EDISPER	0.0000	0.0000	0.0000
	ΔG gas	–232.1223	9.5819	0.9582	ΔG gas	–232.1223	9.5819	0.9582
	ΔG solv	213.7161	8.8466	0.8847	ΔG solv	200.7296	8.6597	0.8660
	ΔTOTAL	–18.4062	3.2335	0.3233	Δ TOTAL	–31.3927	3.3925	0.3392
Compound 1084	VDWAALS	–57.6556	2.7124	0.2712	VDWAALS	–57.6556	2.7124	0.2712
	EEL	17.7792	8.4691	0.8469	EEL	17.7792	8.4691	0.8469
	EGB	17.4195	7.8428	0.7843	EPB	9.6471	10.1448	1.0145
	ESURF	–4.9013	0.1551	0.0155	ENPOLAR	–4.1481	0.0759	0.0076
	−	−	−	−	EDISPER	0.0000	0.0000	0.0000
	ΔG gas	–39.8764	9.5508	0.9551	ΔG gas	–39.8764	9.5508	0.9551
	ΔG solv	12.5181	7.8326	0.7833	ΔG solv	5.4990	10.1226	1.0123
	ΔTOTAL	–27.3583	3.5233	0.3523	Δ TOTAL	–34.3774	5.1235	0.5124