Structure and hydration of L-proline in aqueous solutions.
Structure and hydration of L-proline in aqueous solutions.
复制标题
L-脯氨酸在水溶液中的结构和水合。
DOI：
10.1021/jp068340f
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
A. Watts
中科院分区：
文献类型：
--
作者：
S. McLain;A. Soper;A. Terry;A. Watts
采用中子衍射与同位素取代、经验势结构精细化模型和小角中子散射相结合的方法研究了L-脯氨酸在水溶液中的结构和水合作用，并在脯氨酸/水摩尔比为1：10、1：15和1：20的三种浓度下进行了研究。在每种溶液中，来自脯氨酸的羧酸酯氧原子接受来自周围水溶剂的少于两个氢键，并且胺氢原子向周围水分子提供少于一个氢键。溶质-溶质径向分布函数表明脯氨酸分子之间的相互作用相对较弱，在所有这些浓度下都不存在脯氨酸的显著聚集或聚集。的COO-基团在脯氨酸中的水合的空间密度分布示出了类似的形状，以前发现在L-谷氨酸的水溶液中，但具有减少的配位数。
The structure and hydration of L-proline in aqueous solution have been investigated using a combination of neutron diffraction with isotopic substitution, empirical potential structure refinement modeling, and small-angle neutron scattering at three concentrations, 1:10, 1:15, and 1:20 proline/water mole ratios. In each solution the carboxylate oxygen atoms from proline accept less than two hydrogen bonds from the surrounding water solvent and the amine hydrogen atoms donate less than one hydrogen bond to the surrounding water molecules. The solute-solute radial distribution functions indicate relatively weak interactions between proline molecules, and significant clustering or aggregation of proline is absent at all these concentrations. The spatial density distributions for the hydration of the COO- group in proline show a similar shape to that found previously in L-glutamic acid in aqueous solution but with a reduced coordination number.