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

Tome, Luciana I. N. and Jorge, Miguel and Gomes, Jose R. B. and Coutinho, Joao A. P. (2010) Toward an understanding of the aqueous solubility of amino acids in the presence of salts : a molecular dynamics simulation study. Journal of Physical Chemistry B, 114 (49). pp. 16450-16459. ISSN 1520-6106

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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.