. Author manuscript; available in PMC: 2014 Oct 1.

Published in final edited form as: Biopolymers. 2013 Oct;99(10):724–738. doi: 10.1002/bip.22286

Table I.

QM and Drude Ethylene Glycol-Water Minimum Interaction Energies and Distances.

Conf.	Direction	E_QM (kcal/mol)	E_Drude (kcal/mol)	E_Drude-E_QM (kcal/mol)	R_QM (Å)	R_Drude (Å)	R_Drude-R_QM (Å)
tGg’	PR	−5.45	−4.97	0.48	1.96	1.92	−0.04
	LP	−4.46	−4.95	−0.49	2.06	1.82	−0.24
	BIS	−3.46	−3.02	0.44	2.06	1.88	−0.18
gGg’	PR	−5.65	−4.89	0.76	1.97	1.93	−0.04
	LP	−4.40	−4.31	0.09	2.05	1.85	−0.20
	BIS	−3.68	−2.63	1.05	2.09	1.91	−0.18
g’Gg’	PR	−4.26	−4.02	0.24	2.03	1.96	−0.07
	LP	−4.74	−4.69	0.05	2.03	1.83	−0.20
	BIS	−4.70	−3.76	0.94	2.03	1.86	−0.17
tTt	PR	−4.90	−4.63	0.27	1.98	1.92	−0.06
	LP	−4.92	−5.04	−0.12	2.04	1.84	−0.20
	BIS	−4.77	−4.58	0.19	2.04	1.85	−0.19