Solubility calculations of branched and linear amino acids using lattice cluster theory

Michael Fischlschweiger, Sabine Enders, Tim Zeiner

Research output: Contribution to journalArticleResearchpeer-review

Abstract

In this work, the activity coefficients and the solubility of amino acids in water were calculated using the lattice cluster theory (LCT) combined with the extended chemical association lattice model allowing self-association as well as cross-association. This permits the study of the influence of the amino acids structure on the thermodynamic properties for the first time. By the used model, the activity coefficient and solubilities of the investigated fourteen amino acids (glycine, alanine, γ-aminobutyric acid, dl-valine, dl-threonine, dl-methionine, l-leucine, l-glutamic acid, l-proline, hydroxyproline, histidine, l-arginine, α-amino valeric acid) could be described in good accordance with experimental data. In the case of different α-amino acids, but different hydrocarbon chains, the same interaction energy parameter can be used within the LCT. All studied amino acids could be modelled using the same parameter for the description of the amino acid association properties. The formed cross-associates contain more amino acids than expressed by the overall mole fraction of the solution. Moreover, the composition of the cross-associates depends on temperature, where the amount of amino acids increases with increasing temperature.

Original languageEnglish
Pages (from-to)2282-2296
Number of pages15
JournalMolecular Physics
Volume112
Issue number17
DOIs
Publication statusPublished - 2 Sep 2014

Keywords

  • amino acids
  • chemical structure
  • extended chemical association lattice model
  • lattice cluster theory
  • solid-liquid equilibrium

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Biophysics
  • Molecular Biology

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