Towards simulations of outer membrane proteins in lipopolysaccharide membranes

Atomistic simulations of the outer membrane of Pseudomonas aeruginosa constituted of monolayers with 64 LPS molecules and 160 PE molecules were performed. The Amber96 force field and our extensions of the Glycam93 force field were used together with periodic boundary conditions the smooth Particle Mesh Ewald method. Simulation derived proper-ties of LPS membranes are shown to exhibit good agreement with available experimental data within the time scale simulated, chosen force field and simulation conditions. The molecular model used offers an accurate representation the high asymmetry and low fluidity characteristics of outer membranes.