Molecular dynamics modeling of Pseudomonas aeruginosa outer membranes
作者： Ao Li , Jeffrey W. Schertzer , Xin Yong
DOI: 10.1039/C8CP04278K
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摘要: Pseudomonas aeruginosa is a common Gram-negative bacterium and opportunistic human pathogen. The distinctive structure of its outer membrane (OM) vesicles (OMVs) plays fundamental role in bacterial virulence, colonization ability, antibiotic resistance. To provide critical insights into OM OMV functionality, we conducted an all-atom molecular dynamics study asymmetric membranes that are biologically relevant to P. aeruginosa. We hybridized GLYCAM06-based lipopolysaccharides force field with the Stockholm lipids (Slipids) model bilayer Lipid A molecules one leaflet physiologically phospholipid other, including 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine (DPPE), 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE), 1,2-dipalmitoyl-sn-glycero-3-phosphoglycerol (DPPG), 1,2-dioleoyl-sn-glycero-3-phosphoglycerol (DOPG). In particular, composition representing was constructed modeled by mixing dominant components. detailed characterized area per lipid, transmembrane mass charge densities, radial distribution function (RDF), deuterium order parameter (SCD) acyl chains, inclination angles phosphates disaccharide A. fluidity equilibrium hydration functional groups were probed quantitatively. consistent properties leaflets different demonstrate compatibility various phospholipids present OM. more ordered chains compared cytoplasmic cell contribute low permeability membrane. findings this computational investigation will further understanding microbial pathogenesis enable future biogenesis.
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