Figure 3.
Relative free energy ΔΔG as a function of the average hydration number. The free energy results were taken from Table I for all the binding sites of KcsA and NaK and from Table II for the toy models with eight ligands (eight carbonyls, seven carbonyls and one water, six carbonyls and two water, etc.). The free energies correspond to the computations with the CHARMM force field. The average hydration numbers were taken from Table III in the case of K+ occupying the given binding sites. The dotted line is only a visual guide.