Molecular dynamics modeling ofPseudomonas aeruginosaouter membranes
| Autor: | Jeffrey W. Schertzer, Xin Yong, Ao Li |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Phospholipid General Physics and Astronomy Molecular Dynamics Simulation 01 natural sciences Article Lipid A Cell membrane 03 medical and health sciences chemistry.chemical_compound 0103 physical sciences medicine Membrane fluidity Physical and Theoretical Chemistry Molecular Structure 010304 chemical physics Vesicle Cell Membrane technology industry and agriculture Transmembrane protein 030104 developmental biology medicine.anatomical_structure Membrane chemistry Pseudomonas aeruginosa Biophysics lipids (amino acids peptides and proteins) Bacterial outer membrane Bacterial Outer Membrane Proteins |
| Zdroj: | Physical Chemistry Chemical Physics. 20:23635-23648 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c8cp04278k |
| Popis: | Pseudomonas aeruginosa is a common Gram-negative bacterium and opportunistic human pathogen. The distinctive structure of its outer membrane (OM) and outer membrane vesicles (OMVs) plays a fundamental role in bacterial virulence, colonization ability, and antibiotic resistance. To provide critical insights into OM and OMV functionality, we conducted an all-atom molecular dynamics study of asymmetric membranes that are biologically relevant to P. aeruginosa. We hybridized a GLYCAM06-based lipopolysaccharides force field with the Stockholm lipids force field (Slipids) to model bilayer membranes with Lipid A molecules in one leaflet and physiologically relevant phospholipid molecules in the 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), and 1,2-dioleoyl-sn-glycero-3-phosphoglycerol (DOPG). In particular, a membrane with phospholipid composition representing the P. aeruginosa OM was constructed and modeled by mixing the physiologically dominant components. The detailed structure of membranes was characterized by area per lipid, transmembrane mass and charge densities, radial distribution function (RDF), deuterium order parameter (S(CD)) of acyl chains, and inclination angles of phosphates and disaccharide in Lipid A. The membrane fluidity in equilibrium and the hydration of functional groups were probed and characterized quantitatively. The consistent properties of the Lipid A leaflet in different membranes demonstrates its compatibility with various phospholipids present in the P. aeruginosa OM. The more ordered acyl chains of Lipid A compared to the cytoplasmic cell membrane contribute to the low permeability of bacterial outer membrane. The findings of this computational investigation of P. aeruginosa OM will further the understanding of microbial pathogenesis and enable future study of OMV biogenesis. |
| Databáze: | OpenAIRE |
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