Table 1.

Binding free energy calculations for the G-quadruplex-K⁺ ion systems

Calculations	ΔEele	ΔEvdW	ΔGPB,sol	ΔGnp,sol	ΔEMM	ΔGsol	TΔS	ΔGbind
sim1-Kupper	−743.60	14.98	643.81	−0.61	−728.62	643.20	−11.63	−73.79
sim1-Klower	−748.20	14.15	647.31	−0.61	−734.05	646.70	−10.77	−76.58
sim2-K	−699.42	9.83	645.27	−0.61	−689.59	644.67	−9.92	−35.01