Figure : Free energy profile and local diffusivity for sorgoleone and its precursors in contact space (A) and distance space (B). For the free energy profile, the reference point was chosen to be the free energy minima, which at almost right end of the graph in contact space (A) and middle for the distance space (B). In contact space (A) the molecules are pulled outside the membrane which corresponds to left side and pulling outside in distance space (B) is towards the right. Standard errors for the free energy profile are drawn as semitransparent regions, which are rarely visible outside of the main line. Each compound has two lines associated with it, a solid line reflecting the instantaneous best estimate for the quantity of interest and a dashed line indicating the spline fit used to numerically integrate Equation to tabulate permeability coefficients.