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Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Enterobacterial Common Antigen
- Source :
- The Journal of Physical Chemistry B. 124:5948-5956
- Publication Year :
- 2020
- Publisher :
- American Chemical Society (ACS), 2020.
-
Abstract
- Enterobacterial common antigen (ECA) is a surface glycolipid shared by all members of the Enterobacteriaceae family. In addition to lipopolysaccharides (LPS), ECA is an important component in the outer membrane (OM) of Gram-negative bacteria, making the OM an effective, selective barrier against the permeation of toxic molecules. Previous modeling and simulation studies represented OMs exclusively with LPS in the outer leaflet. In this work, various ECA molecules were first modeled and incorporated into symmetric bilayers with LPS in different ratios, and all-atom molecular dynamics simulations were conducted to investigate the properties of the mixed bilayers mimicking OM outer leaflets. Dynamic and flexible conformational ensembles are sampled for each ECA/LPS system. Incorporation of ECALPS (an LPS core-linked form) and ECAPG (a phosphatidylglycerol-linked form) affects lipid packing and ECA/LPS distributions on the bilayer surface. Hydrophobic thickness and chain order parameter analyses indicate that incorporation of ECAPG makes the acyl chains of LPS more flexible and disordered and thus increases the area per lipid of LPS. The calculated area per lipid of each ECA/LPS provides a good estimate for building more realistic OMs with different ratios of ECA/LPS, which will be useful in order to characterize their interactions with outer membrane proteins in more realistic OMs.
- Subjects :
- Lipopolysaccharides
Antigens, Bacterial
010304 chemical physics
biology
Chemistry
Bilayer
Permeation
010402 general chemistry
biology.organism_classification
01 natural sciences
Enterobacteriaceae
0104 chemical sciences
Surfaces, Coatings and Films
Molecular dynamics
Bacterial Outer Membrane
Glycolipid
Membrane
0103 physical sciences
Materials Chemistry
Biophysics
lipids (amino acids, peptides, and proteins)
Physical and Theoretical Chemistry
Bacterial outer membrane
Bacteria
Subjects
Details
- ISSN :
- 15205207 and 15206106
- Volume :
- 124
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry B
- Accession number :
- edsair.doi.dedup.....7918c457b5b8a974952624fd71e6d200