title: Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.
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.
authors.affiliation: CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal.
authors.forename: Luciana I N
authors.initials: LI
authors.lastname: Tomé
authors.forename: Miguel
authors.initials: M
authors.lastname: Jorge
authors.forename: José R B
authors.initials: JR
authors.lastname: Gomes
authors.forename: João A P
authors.initials: JA
authors.lastname: Coutinho
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D012492:Salts / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D000596:Amino Acids; D012492:Salts; D014867:Water