NDLI: Computer Simulations of the Formation of Bile Salt Micelles and Bile Salt/DPPC Mixed Micelles in Aqueous Solutions

Content Provider	Springer Nature Link
Author	Haustein, M. Schiller, P. Wahab, M. Mögel, H. J.
Copyright Year	2014
Abstract	Brownian dynamics simulations for a coarse-grained model have been performed to study the formation of micelles from bile salts and mixed micelles with dipalmitoyl-phosphatidylcholine (DPPC) in aqueous solutions. The particular association behavior of bile salts as facial surfactants was shown to be caused by their special molecular architecture with a hydrophilic and a hydrophobic side. The experimentally observed smooth transition into the micellar region with increasing concentration is reproduced. Micelle size distributions have been evaluated at different bile salt concentrations. Typical structures of pure bile salt micelles could be identified. The composition and the structure of mixed micelles have been studied in their dependence on the bile salt/lipid concentration ratio in the aqueous solution. We have found that the bile salt fraction in the mixed micelles increases considerably with increasing bile salt/lipid concentration ratio and decreasing micelle size. The structural and thermodynamic features of micelle formation in the aqueous bile salt solutions with DPPC, which we have studied with the coarse-grained model, are in good qualitative agreement with experimental findings.
Starting Page	1755
Ending Page	1770
Page Count	16
File Format	PDF
ISSN	00959782
Journal	Journal of Solution Chemistry
Volume Number	43
Issue Number	9-10
e-ISSN	15728927
Language	English
Publisher	Springer US
Publisher Date	2014-10-11
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computer simulation Coarse-grained model Bile salt Lipid Micelle Physical Chemistry Industrial Chemistry/Chemical Engineering Geochemistry Oceanography Inorganic Chemistry Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Biochemistry Molecular Biology Biophysics Physical and Theoretical Chemistry

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