Aggregation of Lipid A Variants: A Hybrid Particle-Field Model

Lipid A is one of the three components bacterial lipopolysaccharides constituting outer membrane Gram-negative bacteria, and recognized to have an important biological role in inflammatory response mammalians. Its activity modulated by number acyl-chains that are present lipid dielectric medium, i.e., type counter-ions, through electrostatic interactions. In this paper, we report on a coarse-grained model chemical variants based hybrid particle-field/molecular dynamics approach (hPF-MD). particular, investigate stability bilayers for two different hexa- tetra-acylated structures. Comparing particle density profiles along bilayer cross-sections, find good agreement between hPF-MD reference all-atom simulation both A. models constituted composed hexa-acylated water stable within time. We further validate our verifying phase behavior A/counterion/water mixtures correctly reproduced. simulations predict correct self-assembly lamellar micellar phases from initially random distribution molecules with counterions water. Finally, it possible observe spontaneous formation vesicles fusion aggregates.