. 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 3:

Transfer free energy of Gly₄ within different denaturant conditions. We show for illustration the difference between 7 M and 1.5 M for urea, and between 6 M and 2 M for GdmCl, which are close to the lowest and highest denaturant concentrations in the current simulations. Water model if not specified is TIP4P/2005. Errors are shown in brackets.

Denaturant Model	Force Field	Transfer Free Energy (k_BT)
Urea
KBFF	ff03ww·TIP3P	−1.99 (0.11)
Amber_D	ff03w	−3.03 (0.27)
KBFF	ff03w	−1.83 (0.08)
KBFF	ff03ws	0.43 (0.10)
KBFFs	ff03ws	−0.81 (0.12)
Experiment		−0.77²⁶

GdmCl
KBFF	ff03w	2.92 (0.38)
KBFF	ff03ws	5.14 (0.19)
KBFFs	ff03ws	−1.23 (0.16)
Experiment		−0.92²⁶