Figure 1.

Chemical structures and description of molecular dynamics simulation systems. A, chemical structures of octapeptin C4 and the octapeptin analog FADDI-115. The additional hydroxyl group in octapeptin C4 is shown in red. B, the equilibrated simulation box used for molecular dynamics simulations. The water shell is shown as transparent surface model, the octapeptin molecule is displayed as blue spheres, and the bacterial outer membrane is shown as gray spheres with the phosphate groups in pink. The lipid composition of the outer membrane is shown for each membrane leaflet. Lipid A–pEtN, phosphoethanolamine-modified lipid A; PE, phosphatidylethanolamine; PG, phosphatidylglycerol; CL, cardiolipin.