Figure 7.

Potential of mean force (PMF), ΔG_PMF, calculated using the equation ΔG_PMF = −k_BT ln(ρ_z/ρ_bulk), where k_B is the Boltzmann constant, T is the simulation temperature, ρ_z is the ion density at the position z along the pore axis, and ρ_bulk is the ion density in the bulk region, representing the relative free energy profile for Mg²⁺ (green lines), K⁺ (red lines), Ca²⁺ (blue lines), Zn²⁺ (cyan lines), and Cl⁻ (black lines) as a function of the distance along the pore center axis for the (a) 16-, (b) 20-, and (c) 24-mer p3 (Aβ₁₇₋₄₂) channels. The PMF results for the 16- and 20-mers were obtained from the simulations in the zwitterionic DOPC bilayer. The PMF result for the 24-mer was obtained from the anionic bilayer containing POPC and POPG at a molar ratio of 4:1.