Skip to main content

View full-text article in PMC

. 2019 Dec 6;48(2):561–575. doi: 10.1093/nar/gkz1154

Table 7.

ΔΔE_int (kcal mol⁻¹) between coordinated K⁺ – tetrad guanine base interaction energy in water and in vacuum after Drude reoptimization.

	Telomeric GQ		TERRA GQ
	3 K⁺	4 K⁺	3 K⁺	4 K⁺
Tetrad 1	−1.2 ± 5.5^a	1.4 ± 6.1	2.6 ± 7.5^a	2.8 ± 7.7
	−0.3 ± 7.5^b		−0.1 ± 8.2^b
Tetrad 2	1.1 ± 9.7^a	2.8 ± 9.8	2.0 ± 8.9^a	3.7 ± 9.2
	1.5 ± 9.0^b		1.9 ± 8.9^b
Tetrad 3	−0.8 ± 7.3^a	1.4 ± 6.9	0.1 ± 9.2^a	2.6 ± 7.4
	1.0 ± 6.1^b		1.9 ± 7.0^b

^aΔΔE_int when the bulk ion was coordinated below tetrad 1.

^bΔΔE_int when the bulk ion was coordinated above tetrad 3.