Fig. 3.

Computational electrophysiology and molecular dynamics simulations of the channel. (A) Evolution of DCD tilt in three 250-ns single-bilayer MD simulations in POPE/POPG(3:1). (B) Water distribution (red/white spheres) in and around the DCD channel in the bilayer (gray); view along the channel axis. (C) Pathway of ion permeation. One complete Cl⁻ permeation event is shown, with red spheres representing snapshots of Cl⁻ position. The brown arrows indicate the direction of permeation. (D) The I–V relationships from computational electrophysiology simulations. Each data point was obtained from a 100-ns MD trajectory by monitoring the number of permeation events (and thus the current) and the overall transmembrane potential during this time window. Blue and green circles are from simulations with 0.15 M and 1 M NaCl in solution, respectively. Dashed lines: linear fit of the conductance data, with the slope (and the asymptotic SE) showing overall conductance.