Figure 5.

Potential of mean force of capsaicin along the normal of a POPC bilayer. (A) The partial density averaged over 50 ns for two capsaicin molecules, initially positioned one in each leaflet of the bilayer (see Fig. 2) compared to the (B) symmetrized and (C) unsymmetrized PMF profiles, as calculated from the last 5 ns of each 10 ns umbrella restrained simulations at 1 Å windows along the z axis, with the free energy set to zero in the aqueous phase. The gray region either side of the PMFs represents the standard deviation on either side of the average profile as calculated by bootstrapping. Vertical lines indicate the mean positions along z of the phosphates (red), carbonyls (blue), and terminal methyls (purple) of the lipid molecules. To see this figure in color, go online.