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

Michael Fischlschweiger, Sabine Enders, Tim Zeiner

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

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.

Originalspracheenglisch
Seiten (von - bis)2282-2296
Seitenumfang15
FachzeitschriftMolecular physics
Jahrgang112
Ausgabenummer17
DOIs
PublikationsstatusVeröffentlicht - 2 Sep 2014

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Solubility
amino acids
solubility
Amino Acids
Association reactions
Activity coefficients
valeric acid
Aminobutyrates
methionine
Hydroxyproline
leucine
glutamic acid
Valine
Temperature
Threonine
histidine
Hydrocarbons
Histidine
Proline
Leucine

Schlagwörter

    ASJC Scopus subject areas

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

    Dies zitieren

    Solubility calculations of branched and linear amino acids using lattice cluster theory. / Fischlschweiger, Michael; Enders, Sabine; Zeiner, Tim.

    in: Molecular physics, Jahrgang 112, Nr. 17, 02.09.2014, S. 2282-2296.

    Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

    Fischlschweiger, Michael ; Enders, Sabine ; Zeiner, Tim. / Solubility calculations of branched and linear amino acids using lattice cluster theory. in: Molecular physics. 2014 ; Jahrgang 112, Nr. 17. S. 2282-2296.
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