Figure 6
From: Subdiffusion in Membrane Permeation of Small Molecules
Unbiased diffusion of methanol from the center of the membrane.
(A–D) Position distribution of methanol at various times derived from simulations and from the classical and fractional Smoluchowski models. The curves show histograms over 570 independent molecular dynamics simulations (black), predictions of the classical Smoluchowski model based on w(z) as computed by the ABF method and D(z) calculated by the Bayesian scheme with a lag time of 64 ps (red), and predictions of the fractional Smoluchowski model based on w(z) as computed by the ABF method and α(z) and Kα(z) calculated by the Bayesian scheme (blue). For the fractional model, the choice of the lag time at which α(z) and Kα(z) were inferred makes little difference, at least for the range of times considered in this work.
