Table 6.

Differences in interaction energies (ΔE_int, kcal mol⁻¹) between trajectory frames with 3 or 4 K⁺ ions bound and only 2 K⁺ ions bound in the GQ stems after in vacuo Drude reoptimization.

	Telomeric GQ		TERRA GQ
	3 K+	4 K+	3 K+	4 K+
Tetrad 1	−5.1 ± 4.3a	−8.2 ± 4.9	−7.4 ± 5.7a	−8.0 ± 5.9
	3.6 ± 5.7b		2.4 ± 5.7b
Tetrad 2	−1.7 ± 7.8a	−5.6 ± 8.3	−3.2 ± 7.0a	−6.7 ± 7.4
	−1.7 ± 7.3b		−0.8 ± 6.7b
Tetrad 3	1.7 ± 5.7a	−4.3 ± 5.5	1.8 ± 7.3a	−6.0 ± 5.9
	−3.3 ± 4.8b		−4.6 ± 5.4b

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

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