A two-step aggregation scheme of bile acid salts, as seen from computer simulations

Lívia B. Pártay, Marcello Sega, P. Jedlovszky

Research output: Chapter in Book/Report/Conference proceedingConference contribution

7 Citations (Scopus)

Abstract

The concentration dependence of the aggregation scheme of two bile anions, i.e., cholate and deoxycholate is investigated in aqueous environment on the basis of molecular dynamics computer simulations. The distribution of the probability that a bile ion belongs to a cluster of a given size is determined. In the analysis we distinguish between hydrogen bonding connections and links of hydrophobic origin. The results show that at low concentrations the systems contain small primary micelles, built up by no more than 10 ions. For cholate, these primary micelles are either kept together by hydrophobic interactions, or by hydrogen bonds, whereas in the case of deoxycholate the number of the hydrogen bonded aggregates is negligibly small. At high concentrations large secondary micelles are formed by the attachment of primary hydrophobic micelles to each other by hydrogen bonds.

Original languageEnglish
Title of host publicationProgress in Colloid and Polymer Science
Pages181-187
Number of pages7
Volume135
DOIs
Publication statusPublished - 2008

Publication series

NameProgress in Colloid and Polymer Science
Volume135
ISSN (Print)0340255X

Fingerprint

Micelles
Bile Acids and Salts
micelles
Agglomeration
computerized simulation
Salts
Cholates
salts
Hydrogen bonds
acids
Deoxycholic Acid
Acids
Computer simulation
Ions
hydrogen bonds
hydrogen
attachment
Anions
Molecular dynamics
low concentrations

Keywords

  • Bile acids
  • Computer simulation
  • Micelles
  • Primary-secondary micelle model

ASJC Scopus subject areas

  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Colloid and Surface Chemistry
  • Materials Chemistry
  • Polymers and Plastics

Cite this

Pártay, L. B., Sega, M., & Jedlovszky, P. (2008). A two-step aggregation scheme of bile acid salts, as seen from computer simulations. In Progress in Colloid and Polymer Science (Vol. 135, pp. 181-187). (Progress in Colloid and Polymer Science; Vol. 135). https://doi.org/10.1007/2882-2008-095

A two-step aggregation scheme of bile acid salts, as seen from computer simulations. / Pártay, Lívia B.; Sega, Marcello; Jedlovszky, P.

Progress in Colloid and Polymer Science. Vol. 135 2008. p. 181-187 (Progress in Colloid and Polymer Science; Vol. 135).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Pártay, LB, Sega, M & Jedlovszky, P 2008, A two-step aggregation scheme of bile acid salts, as seen from computer simulations. in Progress in Colloid and Polymer Science. vol. 135, Progress in Colloid and Polymer Science, vol. 135, pp. 181-187. https://doi.org/10.1007/2882-2008-095
Pártay LB, Sega M, Jedlovszky P. A two-step aggregation scheme of bile acid salts, as seen from computer simulations. In Progress in Colloid and Polymer Science. Vol. 135. 2008. p. 181-187. (Progress in Colloid and Polymer Science). https://doi.org/10.1007/2882-2008-095
Pártay, Lívia B. ; Sega, Marcello ; Jedlovszky, P. / A two-step aggregation scheme of bile acid salts, as seen from computer simulations. Progress in Colloid and Polymer Science. Vol. 135 2008. pp. 181-187 (Progress in Colloid and Polymer Science).
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