Figure 2 | Scientific Reports

Figure 2

From: Interaction of SNARE Mimetic Peptides with Lipid bilayers: Effects of Secondary Structure, Bilayer Composition and Lipid Anchoring

Figure 2

(A,B) Density distributions of lipid head-groups as well as charged and hydrophobic residues of the peptides: (A) for peptide K in the simulation, in which the peptide adsorbs to the bilayer; (B) for peptide E, which does not interact with the bilayer. The position of the phosphates is highlighted in green. (C,D) Umbrella sampling PMF profiles (red) for (C) peptide K and (D) peptide E as a function of the distance z from the bilayer midplane. The green area marks the positions of the phosphates in the lipid head-groups. In (C) the blue curve represents a second PMF generated by pulling an equilibrated helical peptide K from its position at the head tail interface. (E) Simulation Snapshots for two values of z from the two distinct PMF profiles in (C). Lipid head-groups are shown in blue (N) and orange (P), the peptide is drawn in magenta (helical) and light gray (coil), Side chains are drawn as blue (LYS), red (GLU) and green (TRP, CYS) lines.

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