Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods

Lívia B. Pârtay, Marcello Sega, P. Jedlovszky

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

We investigate the structural and dynamical properties of counterion binding in sodium cholate and sodium deoxycholate micelles at three different concentration, namely, 30, 90, and 300 mM, by means of molecular dynamics simulations at the atomistic level. The obtained results can resolve a long-standing, apparent contradiction between different experiments that reported discordant values for the degree of counterion binding. Namely, our results suggest that certain experimental techniques, such as freezing point depression, are only sensitive to the contact counterions, and hence, the degree of contact binding of the counterions is measured. On the other hand, in experiments employing, e.g., electrode potential or nuclear magnetic resonance measurements, the solvent-separated counterions also contribute to the signal detected, and hence, the counterions that are measured as bound ones do include the solvent-separated counterions as well.

Original languageEnglish
Pages (from-to)10729-10736
Number of pages8
JournalLangmuir
Volume24
Issue number19
DOIs
Publication statusPublished - Oct 7 2008

Fingerprint

Bile Acids and Salts
computerized simulation
Sodium
Sodium Cholate
Magnetic resonance measurement
Salts
aqueous solutions
salts
acids
Deoxycholic Acid
Acids
Computer simulation
Micelles
sodium
Freezing
Molecular dynamics
Experiments
Nuclear magnetic resonance
Electrodes
melting points

ASJC Scopus subject areas

  • Electrochemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Materials Science(all)
  • Spectroscopy

Cite this

Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods. / Pârtay, Lívia B.; Sega, Marcello; Jedlovszky, P.

In: Langmuir, Vol. 24, No. 19, 07.10.2008, p. 10729-10736.

Research output: Contribution to journalArticle

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