. Author manuscript; available in PMC: 2016 Mar 29.

Published in final edited form as: J Phys Chem B. 2007 Jan 27;111(7):1846–1857. doi: 10.1021/jp066831u

Table 1.

Average Percent Secondary Structure and Local Conformational Propensities from Ala10 REMD Simulations

A) DSSP (Secondary Structure)
	TIP3P	GBHCT	GBOBC	GBNeck

310-Helix	2.89 ± 0.06	15.01 ± 0.08	12.66 ± 0.07	4.64 ± 0.09
α-Helix	2.45 ± 0.63	24.60 ± 0.06	10.06 ± 0.08	1.37 ± 0.01
π-Helix	0.01 ± 0.01	0.27 ± 0.02	0.09 ± 0.02	0.01 ± 0.01
Turn	14.26 ± 0.18	26.19 ± 0.29	25.54 ± 0.09	14.21 ± 0.30

B) Local Conformational Propensity (Backbone Dihedrals)
	TIP3P	GBHCT	GBOBC	GBNeck

Alpha	16.20 ± 0.33	57.57 ± 0.20	45.85 ± 0.20	22.63 ± 0.15
Left	6.00 ± 0.28	3.06 ± 0.16	2.58 ± 0.03	1.29 ± 0.04
PP2	34.65 ± 0.29	8.73 ± 0.01	15.14 ± 0.09	25.45 ± 0.04
Extended	17.61 ± 0.38	5.91 ± 0.08	9.87 ± 0.10	19.83 ± 0.15

Error is calculated as half the difference of values reported from two independent REMD simulations for given solvent model.