Fig. 5.

Cross-sectional view of the insertion of the Mini-B (MB) peptide into bilayers of dipalmitoyl phosphatidylcholine (DPPC) after 100 ns of molecular dynamics (MD) simulations. The MB peptide backbone is shown in red highlight, with the N- and C-terminal α-helices modeled as thick ribbons. The zwitterionic DPPC lipids are modeled as stick figures, with the hydrophobic fatty acyl chain in green and the polar head group region containing the anionic phosphate group in red, and the cationic choline group in blue. Docking of MB into the DPPC bilayer and subsequent MD simulations were performed as described in the section MD Simulations of MB and S-MB in Lipid-Mimic and Lipid Environments.