. Author manuscript; available in PMC: 2018 May 9.

Published in final edited form as: J Chem Theory Comput. 2017 Apr 19;13(5):2053–2071. doi: 10.1021/acs.jctc.7b00067

Table 8.

Heats of sublimation (ΔH_sub, kcal mol^-1). Results are the average of ten independent simulations. Experimental reference values are taken from Chickos and Acree.⁷¹

Base	Experiment	Temp (K)	Drude-2013^*	% Diff	Drude-New	% Diff
Cyt	35.18	453	37.25	5.9	42.91	22.0
	38.45	298	38.27	-0.5	43.95	30.3
Thy	29.73	403	31.90	7.3	32.79	10.3
	31.60	298	31.11	-1.6	33.72	6.7
Me-Ade	29.09	428	30.74	5.7	37.88	30.2
Me-Cyt	35.64	298	35.62	-0.1	41.32	15.9
Me-Thy	29.73	398	29.26	-1.6	31.25	5.1

Avg. Diff.			0.68	2.2%	4.91	14.9%
AUE			1.01		4.91
RMSD			1.32		5.55

Some values obtained using the Drude-2013 differ from those reported by Baker et al.⁴² due to refinement, especially of internal terms, during the course of the development of the Drude-2013 DNA force field.^26-27