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. 2020 Oct 15;36(42):12435–12450. doi: 10.1021/acs.langmuir.0c01062

Figure 2.

Figure 2

Snapshots of systems M20-1 (A) and M40-1 (G) (with a single PMAPTAC oligomer) and M20-2 (D) (with two PMAPTAC oligomers) taken at the end (t = 1000 ns) of MD simulations. The PMAPTAC oligomers are shown as yellow/orange sticks with the nitrogen and oxygen atoms in blue and red, respectively. POPC and POPS are shown as gray and pink sticks, respectively, with their headgroups shown as spheres. Water is shown as a cyan surface. Distributions of the end-to-end distance of the 20- and 40-unit oligomers deposed on the POPC/POPS membrane are shown in panels B, E, and H. The average values are indicated by vertical lines. The radial distribution functions (RDFs) for the atomic pairs of PMAPTAC ammonium nitrogens and serine oxygens, POPS and POPC phosphate phosphors and water oxygens, and POPC ammonium nitrogens and water oxygens are shown in panels C, F, and I, respectively. The functions were averaged over the last 500 ns and three copies. Shaded areas represent standard deviations calculated from three independent runs.