CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal.
J Phys Chem B. 2010 Dec 16;114(49):16450-9. doi: 10.1021/jp104626w. Epub 2010 Nov 19.
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.
离子对生物分子在水中溶解度的特殊影响在生物化学和生命科学的很多领域都很重要。然而，目前还没有建立起一个关于这些现象的全面且可靠的分子图像。为了帮助理解控制生物化合物在水盐环境中行为的分子水平相互作用，我们针对作为模型体系的四种氨基酸（丙氨酸、缬氨酸、异亮氨酸和 2-氨基癸酸）的水溶液进行了经典分子动力学模拟，同时还存在一系列无机盐。这里报告的 MD 结果为基于阴离子与氨基酸非极性部分之间是否存在相互作用的盐析/盐溶机制的分子图像提供了支持。这些结果与实验溶解度具有良好的定性一致性，并允许对可用数据进行理论解释。
