Table 2.

Effects of grid spacing (space) upon the performance of MMPBSA. The testing conditions are the same as those in Table 1 but with all three tested grid spacings of 1.00, 0.50, and 0.25 Angstrom. All calculations were conducted with the new nonpolar solvent model (inp=2), the default SES surface (sasopt=0), the default solvent probe (dprob=1.4), and the default atomic radius option (radiopt=0) as in Table 1. The spacings are in Angstrom (Å). The RMSD’s of ΔΔG are in kcal/mol.

Spacing	RMSD		R		Slope
	Median	Range	Median	Range	Median	Range
0.25	3.26	1.89–4.25	0.61	0.30–0.86	0.30	0.23–0.42
0.50	3.28	1.94–4.26	0.60	0.30–0.86	0.31	0.23–0.42
1.00	3.38	1.98–4.23	0.59	0.29–0.86	0.30	0.21–0.42