. 2014 Feb 18;10(4):1788–1794. doi: 10.1021/ct4010917

Table 1. Root Mean Square Error (rmse, in kcal/mol) of the GB ΔG_pol Relative to the Explicit Solvent (TIP3P) Reference^a.

radii set	small molecules	amino acid analogs
Bondi⁴⁸ (10)	1.55	1.99
Parse⁴⁹ (10)	2.33	7.45
ZAP9⁵⁰ (13)	0.82	2.88

The numerical R6 GB calculations⁴⁷ (see Methods) are based on three common sets of atomic radii;⁴⁸⁻⁵⁰ the number of atom types for each radius set is shown in parentheses. The corresponding errors in numerical PE ΔG_pol (not shown) are not smaller.

Table 1. Root Mean Square Error (rmse, in kcal/mol) of the GB ΔGpol Relative to the Explicit Solvent (TIP3P) Referencea.

Table 1. Root Mean Square Error (rmse, in kcal/mol) of the GB ΔG_pol Relative to the Explicit Solvent (TIP3P) Reference^a.