Figure 4.

(A and B) Single-ion PMFs profiles for (A) Cl⁻ and B Na⁺ permeating the model nanopore with ECC-rescaled ionic charges (green) and standard non-polarizable force field (yellow). The distance between the ion and the model nanopore center of mass is denoted by z, where z = 0 represents the center of the pore. The solid lines indicate the free-energy profile calculated from the final 5 ns of each umbrella window. Confidence bands were calculated by taking the standard error over independent 1 ns sampling blocks over the time period sampled. The dashed vertical lines denote the extent of the nanopore. To see this figure in color, go online.