. Author manuscript; available in PMC: 2013 Jul 10.

Published in final edited form as: J Chem Theory Comput. 2012 Jun 5;8(7):2506–2520. doi: 10.1021/ct300275s

Table 7.

Populations of different α/γ syn nucleotides combinations of antiparallel G-DNA stem in K⁺ -net neutral simulations in SPC/E (the 50–100 ns period). The canonical α(−)/γ(+) combination is not in agreement with the experiment, G9 and 21 should be α(+)/γ(t) and the remaining nucleotides are compatible with both α(+)/γ(−) and α(−)/γ(−).

α/γ combinations of syn nucleotides	nucleotides	α(−)/γ(+)	α(+)/γ(−)	α(+)/γ(t)	α(−)/γ(−)

x-ray		---	G3, 15, 23	G9, 21	G11
bsc0	G3	65	32	0	3
	G9	0	0	100	0
	G11	36	29	0	36
	G15	51	25	0	11
	G21	0	0	100	0
	G23	48	25	0	27

bsc0χ_OL3	G3	60	40	0	0
	G9	0	0	100	0
	G11	9	74	0	18
	G15	24	75	0	1
	G21	0	0	100	0
	G23	8	90	0	2

bsc0χ_OL4	G3	4	78	0	19
	G9	0	0	100	0
	G11	8	17	0	75
	G15	16	80	0	5
	G21	0	0	100	0
	G23	14	42	0	44