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. 2011 Jan 5;100(1):60–69. doi: 10.1016/j.bpj.2010.11.022

Figure 4.

Figure 4

Influence of cavity size and ligand thermal fluctuations on ion selectivity. (A) Selectivity between K+ and Na+ is shown with 1 kcal/mol contour levels with k = 3.0 kcal/mol/Å2. (B) The effect of decreasing the ligand RMSD on selectivity for five different systems with different values of partial charge and ligand number. Cases with five or six ligands correspond to binding sites in the transporters, while that with eight ligands corresponds to KcsA. (Arrows) RMSD at specific k values for the (n, q) = (6, 0.5) system.