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Potential of Mean Force Profiles (PMFs) for two-ion channel blockade. (A) Two-dimensional PMF plots for the single-file movement of two ions relative to the center of the bilayer. (B) Location of the binding sites (ZN1 and ZN2) in the lowest energy state for closed state of Ci-Hv1 with hydration sphere shown. (C) Average structures and coordinating residues (within 3.5 Å) from 2D PMF computations.
