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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: A QM/MM molecular dynamics study
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Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: A QM/MM molecular dynamics study

机译：温度对水溶液中Zn（II）-水配合物的结构和动力学性质的影响：QM / MM分子动力学研究

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摘要

An ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulation at double-zeta restricted Hartree-Fock (RHF) level was performed at an elevated temperature of 363 K (90 degrees C) to study the temperature effects on the structural and dynamical properties of a Zn(II)-water complex in aqueous solution. The first hydration shell, consisting of 6 water molecules at a mean Zn-O distance of 2.16 A, was found to remain stable also at 90 degrees C with respect to exchange processes. The flexible second shell contains, in average, similar to 27 water ligands. To fully characterize the hydration structure, several other parameters such as radial and angular distribution functions (RDF and ADF) and tilt- and theta-angle distributions were evaluated and compared to data obtained at 298 K (25 degrees C). Temperature effects on the dynamics of the Zn(IT)-water complex were studied in terms of water reorientations, mean ligand residence times (MRTs), and number of ligand exchange processes. To get further insight into the solute dynamics, additional data, in particular, librational and vibrational motions of water ligands and Zn-0 stretching frequencies, were calculated. The second shell is considerably influenced by the elevated temperature, as the ligands' mean residence time is shortened to 4 ps from the value of 10.5 observed at room temperature. The values of the QM/MM MD simulation were also compared to the results of a classical molecular dynamics (CMD) simulation with two- plus three-body potential performed at 90 degrees C, revealing that an accurate description of the second shell and the dynamics of the Zn(II) hydrate needs the inclusion of quantum mechanics in the description.
机译：在363 K（90摄氏度）的高温下进行了双Zeta受限Hartree-Fock（RHF）水平的从头算量子力学/分子力学（QM / MM）分子动力学（MD）模拟以研究温度效应水溶液中Zn（II）-水配合物的结构和动力学性质的研究发现第一水合壳由6个水分子组成，平均Zn-O距离为2.16 A，相对于交换过程，该水合壳在90摄氏度下也保持稳定。柔软的第二壳平均含有27种水配体。为了充分表征水合结构，评估了其他几个参数，例如径向和角分布函数（RDF和ADF）以及倾斜角和θ角分布，并将其与在298 K（25摄氏度）下获得的数据进行了比较。根据水的重新定向，平均配体停留时间（MRT）和配体交换过程的数量，研究了温度对Zn（IT）-水络合物动力学的影响。为了进一步了解溶质动力学，还计算了其他数据，特别是水配体的自由运动和振动运动以及Zn-0拉伸频率。第二个壳层受高温影响很大，因为配体的平均停留时间从室温下的10.5缩短到4 ps。还将QM / MM MD模拟的值与经典分子动力学（CMD）模拟的结果进行了比较，其中在90摄氏度下执行了两体和三体电势的分析，揭示了对第二壳层和动力学的准确描述在说明书中，水合Zn（II）需要包括量子力学。

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