Figure 4. Molecular dynamic simulation of RP-1 interactions with representative bacterial versus eukaryotic lipid systems at pH 7.5 and 5.5.

RP-1 was docked onto the polar head group domain of a pre-equilibriated POPE∶POPG (3∶1, mole∶mole) bilayer, or POPC∶CHO (1∶1, mole∶mole) with Hyperchem 7.5. Pre-run dynamics were carried out for 20 psec at 311 K, followed by 10 nsec of molecular dynamics at 311 K. Molecular model structures were rendered using PyMOL v0.99 (http://www.pymol.org).