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공공누리This item is licensed Korea Open Government License

dc.contributor.author
EmiliaL. Wu
dc.contributor.author
염민선
dc.date.accessioned
2019-08-28T07:41:15Z
dc.date.available
2019-08-28T07:41:15Z
dc.date.issued
2013-09-17
dc.identifier.issn
0006-3495
dc.identifier.uri
https://repository.kisti.re.kr/handle/10580/14115
dc.description.abstract
Lipopolysaccharide a component of Gram-negative bacterial outer membranes comprises three regions lipid A core oligosaccharide and O-antigen polysaccharide. Using the CHARMM36 lipid and carbohydrate force fields we have constructed a model of an Escherichia coli R1 O6 LPS molecule. Several all-atom bilayers are built and simulated with lipid A only and varying lengths of LPS0, LPS5, and LPS10 O6 antigen repeating units a single unit of O6 antigen contains five sugar residues. From H H-NOESY experiments, cross-relaxation rates are obtained from an O-antigen polysaccharide sample. Although some experimental deviations are due to spin-diffusion, the remaining effective proton-proton distances show generally very good agreement between NMR experiments and molecular dynamics simulations. The simulation results show that increasing the LPS molecular length has an impact on LPS structure and dynamics and also on LPS bilayer properties. Terminal residues in a LPS bilayer are more flexible and extended along the membrane normal. As the core and O-antigen are added, per-lipid area increases and lipid bilayer order decreases. In addition results from mixed LPS0 5 and LPS010 bilayer simulations show that the LPS O-antigen conformations at a higher concentration of LPS5 and LPS10 are more orthogonal to the membrane and less flexible. The O-antigen concentration of mixed LPS bilayers does not have a significant effect on per-lipid area and hydrophobic thickness. Analysis of ion and water penetration shows that water molecules can penetrate inside the inner core region and hydration is critical to maintain the integrity of the bilayer structure
dc.language
eng
dc.relation.ispartofseries
Biophysical journal
dc.title
Molecular Dynamics and NMR Spectroscopy Studies of E. coli Lipopolysaccharide Structure and Dynamics
dc.subject.keyword
Lipopolysaccharide Structure
dc.subject.keyword
Molecular Dynamics
dc.subject.keyword
NMR Spectroscopy
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7. KISTI 연구성과 > 학술지 발표논문
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