还原型谷胱甘肽太赫兹光谱及振动模式分析  

Terahertz Time-domain Spectroscopy and Vibration Modes of Reduced L-glutathione

作　　者：李德华 宋宾宾 季琲琲 郭祥帅 李照鑫 周薇 

机构地区：[1]山东科技大学电子通信与物理学院,山东青岛266590

出　　处：《山东科技大学学报（自然科学版）》2018年第2期115-120,共6页Journal of Shandong University of Science and Technology(Natural Science)

基　　金：国家自然科学基金项目(61071016)

摘　　要：目前对于肽类的太赫兹光谱研究主要是利用太赫兹时域光谱(THz-TDS)技术直接进行测量,而没有对光谱形成机制进行分析。本研究不仅利用太赫兹时域光谱仪对还原型谷胱甘肽(GSH)在0.1~2.0THz波段的光谱特性进行了测量,并用Gaussian09软件选取密度泛函理论中B3LYP计算方法,在6~31G(d,p)基组对还原型谷胱甘肽分子振动进行模拟分析。模拟结果能够较好地解析实验测量光谱,说明该方法可以较好地解释肽分子在THz频段的光谱形成机制。该结论为进一步研究多肽及蛋白质功能结构提供了参考。At present the research of terahertz spectrum focuses mainly on the direct measurement of peptides by using terahertz time-domain spectroscopy（THz-TDS）without the analysis of spectrum formation mechanism.In view of this problem,this study not only measured the terahertz spectrum performance of reduced glutathione（GSH）at 0.1~2.0 THz by using terahertz time-domain spectroscopy,but it also simulated the vibration modes of GSH molecule at 6-31 G（d,p）basis set by selecting density functional theory B3LYP method with Gaussian09 software.The simulation results can better explain the experimental spectra,showing that the method can better explain the peptide molecular mechanism in the THz frequency spectrum.The results may provide reference for further study of polypeptide and protein function structure.

关 键 词：THZ时域光谱 吸收光谱 振动模式 谷胱甘肽 

分 类 号：O433[机械工程—光学工程]