Figure 7.

Dipole moment distribution and force decomposition for cAMP molecules along z axis (Å). (a) cAMP dipole angles are shown as a probability distribution for each milestoning simulation cell along the z axis. Color bar shows the probability scale, lighter color represents higher probability. Representative dipole angles are illustrated on the cAMP molecule above. (b) Mean electrostatic and vdW forces along z axis on cAMP. Lines represent the running average of three milestoning cells and shaded areas represent standard error of mean within each milestoning cell. (c) Dipole angle scatterplot of permeating cAMP at −200 and +200 mV voltage simulations, respectively. To see this figure in color, go online.