. Author manuscript; available in PMC: 2018 Sep 16.

Published in final edited form as: J Chem Theory Comput. 2015 Oct 13;11(11):5543–5553. doi: 10.1021/acs.jctc.5b00778

Table 2:

Comparison of different denaturant models for 8 M urea and 6 M GdmCl. The water model if not specifically mentioned is TIP4P/2005. a_uu is derivative of the activity coefficient and ${\bar{V}}_{x}$ the partial molar volume of species x. The methods for obtaining activity coefficients and partial molar volumes from KB integrals are shown in the Supporting Information.

8 M urea	KBFF·SPC/E	KBFF	Amber_D	OPLS	Expt (8 M)
concentration (M)	7.98	7.97	8.00	8.01
density (g/cm³)	1.119	1.118	1.145	1.129	1.117⁵⁰
a_uu	1.32	1.09	0.46	0.27	1.19⁵¹/1.17⁵²/1.16⁵³
${\bar{V}}_{u}$ (cm³/mol)	45.7	45.4	42.0	43.8	45.7⁵⁰
${\bar{V}}_{w}$ (cm³/mol)	17.9	18.0	18.0	18.0	18.0⁵⁰

6 M GdmCl	KBFF·SPC/E	KBFF	Expt (6 M)

concentration (M)	6.02	6.02
density (g/cm³)	1.125	1.132	1.141⁵⁴
a_uu	1.20	1.33	1.11⁵⁵
${\bar{V}}_{u}$ (cm³/mol)	43.5	37.1	36.3⁵⁵
${\bar{V}}_{w}$ (cm³/mol)	24.1	25.1	17.9⁵⁵