Towards an understanding of the aqueous solubility of amino acids in the presence of salts: A Molecular Dynamics simulation study

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Luciana I. N. Tomé (Author) Other; Miguel Jorge (Author) FEUP; José R. B. Gomes (Author) Other; João A. P. Coutinho (Author) Other

Journal

Title: Journal of Physical Chemistry B

Vol. 114 No. 49

Pages: 16450-16459

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

COMPENDEX

Scientific classification

FOS: Engineering and technology > Chemical engineering

CORDIS: Physical sciences > Chemistry > Computational chemistry ; Physical sciences > Chemistry > Molecular chemistry ; Technological sciences > Engineering > Chemical engineering

Other information

DOI: 10.1021/jp104626w

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific