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- W2911911568 abstract "Understanding Gram-negative bacterial outer membrane (OM) components and their behaviors is an essential step in discovering how bacteria survives and how to prevent it from causing damage to its host. Lipopolysaccharides (LPS), present in all Gram-negative bacterial OMs, serve the role of protecting the bacteria from such external threats. Antibiotic permeability and immune system recognition are dependent on LPS structure and composition; therefore, a solid understanding of their behavior is imperative in discovering methods to treat these pathogens. To that end, utilizing CHARMM-GUI, we have simulated three symmetric bilayers for E. coli Lipid A, R1 core, and 10 repeating units of O171-, O175-, and O181-antigens, respectively. We used the CHARMM36 force field, and each system were simulated for 500 ns utilizing NAMD in an environment of constant pressure (1 bar) and temperature (303.15 K). The same process has been applied to generate and simulate five different V. cholera types (lipid A types 1 through 5, Core A, and 30 repeating units of O1-antigen). The sugar conformations, hydrophobic and O-antigen thickness, density profiles of individual components along the membrane normal, solvent-accessible O-antigen surface areas, ion behaviors, and overall LPS conformational preferences are then determined and presented from these generated systems." @default.
- W2911911568 created "2019-02-21" @default.
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- W2911911568 date "2019-02-01" @default.
- W2911911568 modified "2023-09-29" @default.
- W2911911568 title "Molecular Simulation Studies of E. Coli O171, O175, and O181 LPS and V. Cholerae O1 LPS Symmetric Bilayers" @default.
- W2911911568 doi "https://doi.org/10.1016/j.bpj.2018.11.3067" @default.
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