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dc.contributor.authorVerde, Ana Vilaen
dc.contributor.authorFrenkel, Daanen
dc.date.accessioned2016-06-10T10:58:21Z
dc.date.available2016-06-10T10:58:21Z
dc.date.issued2016-05-10en
dc.identifier.issn1744-683X
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/256246
dc.description.abstractWe 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.
dc.description.sponsorshipNetherlands organization for Scientific Research (NWO)
dc.languageEnglishen
dc.language.isoenen
dc.publisherRoyal Society of Chemistry
dc.rightsAttribution 4.0 International*
dc.rightsAttribution 4.0 Internationalen
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleKinetics of formation of bile salt micelles from coarse-grained Langevin dynamics simulationsen
dc.typeArticle
dc.description.versionThis is the final version of the article. It first appeared from the Royal Society of Chemistry via http://dx.doi.org/10.1039/C6SM00763Een
prism.endingPage5179
prism.publicationDate2016en
prism.publicationNameSoft Matteren
prism.startingPage5172
prism.volume12en
dc.identifier.doi10.17863/CAM.188
dcterms.dateAccepted2016-05-09en
rioxxterms.versionofrecord10.1039/C6SM00763Een
rioxxterms.versionVoRen
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
rioxxterms.licenseref.startdate2016-05-10en
dc.contributor.orcidFrenkel, Daan [0000-0002-6362-2021]
dc.identifier.eissn1744-6848
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEuropean Research Council (227758)
pubs.funder-project-idRoyal Society (wm072834)
cam.orpheus.successThu Jan 30 10:20:21 GMT 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2100-01-01


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International