. Author manuscript; available in PMC: 2009 Sep 14.

Published in final edited form as: J Comput Chem. 2006 Jan 15;27(1):72–89. doi: 10.1002/jcc.20307

Table 5.

Computational Performance and Accuracy of the PLOP/GSGB Model with Resolutions of 1.0 Å/Grid and 0.5 Å/Grid.

PDB ID	No. of residues	CPU_{PLOP/GSGB, 1.0 Å/grid} for a single-point energy calc. (s)	E_{PLOP/GSGB, 0.5 Å/grid} (kcal/mol)	E_{PLOP/GSGB, 1.0 Å/grid} (kcal/mol)	ΔE%
1cnv	283	113	−2066.69	−2111.48	2.17%
1dpg	970	447	−9863.37	−9948.29	0.86%
1mo9	1044	529	−5751.50	−5829.03	1.35%
1ock	824	399	−4029.33	−4069.05	0.99%
1ojq	212	100	−2470.08	−2474.59	0.18%
1yge	839	421	−4779.18	−4886.95	2.26%
2hlc	460	186	−6526.00	−6613.41	1.34%

The crystal packing environment is considered in the calculations.