Kinetics of formation of bile salt micelles from coarse-grained Langevin dynamics simulations
Publication Date
2016-05-10Journal Title
Soft Matter
ISSN
1744-683X
Publisher
Royal Society of Chemistry
Volume
12
Pages
5172-5179
Language
English
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Verde, A. V., & Frenkel, D. (2016). Kinetics of formation of bile salt micelles from coarse-grained Langevin dynamics simulations. Soft Matter, 12 5172-5179. https://doi.org/10.1039/C6SM00763E
Abstract
We examine the mechanism of formation of micelles of dihydroxy bile salts using a coarse-grained, implicit solvent model and Langevin dynamics simulations. We find that bile salt micelles primarily form via addition and removal of monomers, similarly to surfactants with typical head–tail molecular structures, and not via a two-stage mechanism – involving formation of oligomers and their subsequent aggregation to form larger micelles – originally proposed for bile salts. The free energy barrier to removal of single bile monomers from micelles is $\approx$2k$_B$T, much less than what has been observed for head–tail surfactants. Such a low barrier may be biologically relevant: it allows for rapid release of bile monomers into the intestine, possibly enabling the coverage of fat droplets by bile salt monomers and subsequent release of micelles containing fats and bile salts – a mechanism that is not possible for ionic head–tail surfactants of similar critical micellar concentrations.
Sponsorship
Netherlands organization for Scientific Research (NWO)
Funder references
European Research Council (227758)
Royal Society (wm072834)
Embargo Lift Date
2100-01-01
Identifiers
External DOI: https://doi.org/10.1039/C6SM00763E
This record's URL: https://www.repository.cam.ac.uk/handle/1810/256246
Rights
Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International
Recommended or similar items
The following licence files are associated with this item: