Membrane Mediated Antimicrobial and Antitumor Activity of Cathelicidin 6: Structural Insights from Molecular Dynamics Simulation on Multi-Microsecond Scale
Fig 2
Partial density analysis of peptide, lipid, water and ions in different lipid-bilayer systems.
(A) POPC, (B) DOPG membrane system. The outer and inner leaflets of the bilayer membrane are denoted as OL and IL, respectively. The contribution of various types of atoms are shown in the graph in different colors during the 0.5 μs MD simulation. (C) Potential of mean force acting on the BMAP27 to penetrate the lipid bilayer membrane. The horizontal axis shows the distance between the peptide and lipid bilayer membrane with the bilayer core situated at z = 0. The peptide molecule insertion path is perpendicular to the bilayer surface. The PMF calculation in BMAP27mut system is carried out only for the anionic systems and are compared with the PMF values of wild type BMAP27.