. Author manuscript; available in PMC: 2017 Jun 6.

Published in final edited form as: J Phys Chem B. 2016 Nov 23;120(48):12293–12304. doi: 10.1021/acs.jpcb.6b09535

Table 1.

The effect of the non-polar solvation model on absolute (ΔG) and relative (ΔΔG) binding affinities. Results that are corrected for the removal of the magnesium ion appear in columns 2-6 while the results that do not take into account the magnesium correction appear in columns 7-11. RMSD values are given in kcal/mol. The raw data used to generate these results is available in Supporting Information (Table S1).

	MG Corrected					No MG Correction
INP	RMSD	RMSD(ΔΔG)	Slope	p-value	R	RMSD	RMSD(ΔΔG)	Slope	p-value	R
1	59	8	6.4	0.13	0.51	62	11	7.7	0.20	0.44
2	19	6	8.1	6.7E-03	0.79	23	10	9.6	6.1E-02	0.61