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

29 Citations (Scopus)

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.

LanguageEnglish
Pages16450-16459
Number of pages10
JournalJournal of Physical Chemistry B
Volume114
Issue number49
Early online date19 Nov 2010
DOIs
Publication statusPublished - 16 Dec 2010

Fingerprint

amino acids
Molecular dynamics
Amino acids
solubility
Solubility
Salts
molecular dynamics
salts
Amino Acids
biochemistry
Biochemistry
life sciences
Isoleucine
Computer simulation
Valine
Biomolecules
alanine
Alanine
Anions
Negative ions

Keywords

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

Cite this

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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.",
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Toward an understanding of the aqueous solubility of amino acids in the presence of salts : a molecular dynamics simulation study. / Tome, Luciana I. N.; Jorge, Miguel; Gomes, Jose R. B.; Coutinho, Joao A. P.

In: Journal of Physical Chemistry B, Vol. 114, No. 49, 16.12.2010, p. 16450-16459.

Research output: Contribution to journalArticle

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