Figure 5.

Correlation between the average single channel conductance as estimated by CE simulations and the corresponding tilt angle of the DCD oligomer. Each scatter was obtained from a 200-ns atomistic molecular dynamics (MD) simulation under a transmembrane potential of ∼250–450 mV as described in the method section. The blue circles were derived from the CE simulations with DMPC, DPPC, or DSPC and denoted as D[MPS]C. The black circles were obtained from the CE simulations with DMPC and cholesterols (DMPC/Chol = 8:2). The red plots were derived from our previous simulations of DCD in a bilayer composed of POPE/POPG (3:1) at 310 K (28). Because previous studies showed that the conductance of ion channels at 345 K is less than twice of that at 310 K (47, 48), we simply doubled the conductance of DCD in POPE and POPG at 310 K (empty squares) to roughly estimate the conductance at 345 K (red squares). The Pearson correlation coefficient was 0.65 based on the calculations for the results at 345 K. The error bars represent the standard errors of means. For the detailed data, including the error estimation, please refer to Table S5. To see this figure in color, go online.