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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

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

Revista

Título: Journal of Physical Chemistry B

Vol. 114 Nº 49

Páginas: 16450-16459

ISSN: 1520-6106

Editora: American Chemical Society

Indexação

COMPENDEX

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia química

CORDIS: Ciências Físicas > Química > Química computacional ; Ciências Físicas > Química > Química molecular ; Ciências Tecnológicas > Engenharia > Engenharia química

Outras Informações

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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica