Figure 1

A trajectory of the two BPA molecules in the membrane.
(A) The initial configuration. (B) The final snapshot. (C) The z-coordinates of the COM of BPA vs. simulation time, where the center of the bilayer is fixed at z = 0 nm, and the two dashed lines represent the interfaces between water and lipid headgroups. (D–G) Snapshots specify the dynamic process of BPA entering the bilayer, where water is not shown for clarity.