Molecular dynamics simulations of mixed micelles modeling human bile

Marrink, S. J. and Mark, A. E. (2002) Molecular dynamics simulations of mixed micelles modeling human bile. Biochemistry, 41 17: 5375-5382. doi:10.1021/bi015613i


Author Marrink, S. J.
Mark, A. E.
Title Molecular dynamics simulations of mixed micelles modeling human bile
Journal name Biochemistry   Check publisher's open access policy
ISSN 0006-2960
Publication date 2002-01-01
Sub-type Article (original research)
DOI 10.1021/bi015613i
Volume 41
Issue 17
Start page 5375
End page 5382
Total pages 8
Place of publication Washington
Publisher American Chemical Society
Language eng
Abstract Extensive molecular dynamics (MD) simulations of binary systems of phospholipids and bile salts, a model for human bile, have been performed. Recent progress in hardware and software development allows simulation of the spontaneous aggregation of the constituents into small mixed micelles, in agreement with experimental observations. The MID simulations reveal the structure of these micelles at atomic detail. The phospholipids are packed radially with their headgroups at the surface and the hydrophobic tails pointing toward the micellar center. The bile salts act as wedges between the phospholipid headgroups, with their hydrophilic sides exposed to the aqueous environment. The structure of the micelles strongly resembles the previously proposed radial shell model. Simulations including small fractions of cholesterol reveal how cholesterol is solubilized inside these mixed micelles without changing their overall structure.
Keyword Biochemistry & Molecular Biology
Biliary Lipid Systems
Cholesterol
Salt
Scattering
Bilayer
Phosphatidylcholine
Precipitation
Organization
Membrane
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Created: Thu, 20 Sep 2007, 02:47:26 EST