Figure 2 | Scientific Reports

Figure 2

From: Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane

Figure 2

The partition of 2-APB in a POPC lipid bilayers. (a) Density distribution profiles of different species. The four regions are shown by the numbers on the top. The scale of y-axis on the left is for the density of the system, the lipid bilayers and waters, while on the right is for phosphate atom and 2-APB. (b) A representative snapshot showing the specific interaction between the amine group of 2-APB and the phosphate group on POPC lipid. Δz is the difference between the coordinate of two benzene rings of 2-APB along the z-axis shown in the lower-right panel. (c) The unsynchronized insertion of two phenyl groups in the neutral (upper panel) and charged (lower panel) forms of 2-APB, as shown by the distributions of Δz at different positions along the membrane normal z. Data in both panels were normalized for comparison.

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