Figure 5

(A,B) Density distributions of lipid head-groups, charged and hydrophobic residues for the PG bilayer: (A) for peptide K and (B) for peptide E. The position of the phosphates is highlighted in green. (C,D) umbrella sampling PMF profiles for (C) peptide K and (D) peptide E as a function of the distance z from the bilayer midplane. The different color profiles in (C) correspond to simulations with the hydrophobic tails (blue) and LYS side chains (red) facing the bilayer, and for initial states generated from pulling the peptide out of the bilayer (magenta). The green area marks the positions of the phosphates in the lipid head-groups. Panels (E–G) show snapshots of the bilayer peptide systems for different values of z. The snapshots in (E) correspond to the deep minimum in the pulling-out profile.