Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study

Luciana I. N. Tome, Miguel Jorge, Jose R. B. Gomes, Joao A. P. Coutinho

Research output: Contribution to journalArticle

31 Citations (Scopus)
261 Downloads (Pure)

Abstract

Ion-specific effects on the aqueous solubilities of biomolecules are relevant in many areas of biochemistry and life sciences. However, a general and well-supported molecular picture of the phenomena has not yet been established. In order to contribute to the understanding of the molecular-level interactions governing the behavior of biocompounds in aqueous saline environments, classical molecular dynamics simulations were performed for aqueous solutions of four amino acids (alanine, valine, isoleucine, and 2-aminodecanoic acid), taken as model systems, in the presence of a series of inorganic salts. The MD results reported here provide support for a molecular picture of the salting-in/salting-out mechanism based on the presence/absence of interactions between the anions and the nonpolar moieties of the amino acids. These results are in good qualitative agreement with experimental solubilities and allow for a theoretical interpretation of the available data.

Original languageEnglish
Pages (from-to)16450-16459
Number of pages10
JournalJournal of Physical Chemistry B
Volume114
Issue number49
Early online date19 Nov 2010
DOIs
Publication statusPublished - 16 Dec 2010

Keywords

  • understanding
  • aqueous solubility
  • amino acids
  • salts
  • molecular dynamics simulation study
  • ion-specific effects
  • biomolecules

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