Hydration of the copper(II) bis‐complexes with glycine, serine, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper(II) and water molecules in the 1st and 2nd coordination shells, the average number of water molecules and their mean residence times in the hydration shells were calculated. Good agreement was observed between the values obtained and those found by DFT and NMR relaxation methods. Influence of the functional groups of the ligands and the cis–trans isomerism of the complexes on the structural and dynamical parameters of the hydration shells was displayed and explained. Analysis of the MD trajectories reveals the competition for a copper(II) axial position between water molecules or water molecules and the functional chain groups of the ligands and confirms the suggestion on the pentacoordination of copper(II) in such complexes. MD simulations show that only one axial position of Cu(II) is basically occupied at each time step while in average the coordination number more than 5 is observed. © 2017 Wiley Periodicals, Inc.

中文翻译：

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铜（II）氨基酸复合物的水合

通过 DFT 和 MD 模拟方法研究了铜 (II) 双配合物与甘氨酸、丝氨酸、赖氨酸和天冬氨酸的水合。计算了第一和第二配位壳中铜（II）与水分子之间的距离、水分子的平均数及其在水合壳中的平均停留时间。在获得的值与通过 DFT 和 NMR 弛豫方法发现的值之间观察到良好的一致性。显示和解释了配体的官能团和配合物的顺反异构对水合壳的结构和动力学参数的影响。MD 轨迹的分析揭示了水分子或水分子与配体的功能链基团之间对铜 (II) 轴向位置的竞争，并证实了关于铜 (II) 在此类配合物中的五配位的建议。MD模拟表明，每个时间步长基本只占据Cu(II)的一个轴向位置，而平均观察到的配位数大于5。© 2017 威利期刊公司。