Conformational and vibrational analyses of meta-tyrosine: An experimental and theoretical study
Conformational and vibrational analyses of meta-tyrosine: An experimental and theoretical study
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间位酪氨酸的构象和振动分析：实验和理论研究
DOI：
10.1016/j.saa.2015.06.073
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Huang Qing
中科院分区：
文献类型：
--
作者：
Yao Guohua;Zhang Jingjing;Huang Qing
M-酪氨酸是酪氨酸的一种位置异构体，广泛应用于农业化学、药物化学和食品科学。然而，间酪氨酸的结构和振动特征尚未被报道或系统研究。本工作利用势能面（PES）计算来寻找和确定间酪氨酸的稳定两性离子构象异构体，并基于理论计算测量和解释了间酪氨酸和氘代间酪氨酸的拉曼光谱。对于光谱模拟，采用了几种基于 DFT 的量子化学 (QC) 方法，并且发现具有 SMD 溶剂模型的 M06-2X 函数在再现拉曼光谱和几何特性方面效果最好。因此，本研究不仅对间酪氨酸的振动特性进行了文献中所缺乏的详细研究，而且还可能为计算两性离子氨基酸的构象和振动特性的QC方法的最佳选择提供一些启示。
M-tyrosine is one kind of positional isomer of tyrosine which is widely applied in agrichemical, medicinal chemistry, and food science. However, the structural and vibrational features of m-tyrosine have not been reported or systematically investigated. In this work, potential energy surface (PES) calculations were used for searching and determining the stable zwitterionic conformers of m-tyrosine, and the Raman spectra of m-tyrosine and deuterated m-tyrosine were measured and interpreted based on theoretical computation. For the spectral simulation, several DFT-based quantum chemistry (QC) methods were employed, and the M06-2X functional with SMD solvent model was found to be best in reproducing the Raman spectra and geometrical property. As such, this study has not only presented a detailed study of m-tyrosine’s vibrational property which is lack in the literature, but also may shed some light on the optimal choice of QC methods for calculation of conformations and vibrational properties of zwitterionic amino acids.