Statistical method for predicting protein absorption peaks in terahertz region

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	Statistical method for predicting protein absorption peaks in terahertz region
	Wu Yuting ; Zhang Wenmei ; Zhao Hongwei ; Shao Zhifeng ; Li Xiaowei
刊名	NUCLEAR SCIENCE AND TECHNIQUES
	2013
卷号	24 期号:3
ISSN号	1001-8042; 2210-3147
英文摘要	Terahertz vibrational spectroscopy has recently been demonstrated as a novel noninvasive technique for the characterization of biological molecules. But the interpretation of the experimentally measured terahertz absorption bands requires robust computational method. In this paper, we present a statistical method for predicting the absorption peak positions of a macromolecule in the terahertz region. The essence of this method is to calculate the absorption spectra of a biological molecule based on multiple short scale molecular dynamics trajectories instead of using a long time scale trajectory. The method was employed to calculate the absorption peak positions of the protein, thioredoxin from Escherichia coli (E.coli), in the range of 10-25 cm(-1) to verify the reliability of this statistical method. The predicted absorption peak positions of thioredoxin show good correlation with measured results demonstrating that the proposed method is effective in terahertz absorption spectra modeling. Such approach can be applied to predict characteristic spectral features of biomolecules in the terahertz region.
收录类别	SCI
语种	英语
WOS记录号	WOS:000328921800001
公开日期	2014-06-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/13913]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Wu Yuting,Zhang Wenmei,Zhao Hongwei,et al. Statistical method for predicting protein absorption peaks in terahertz region[J]. NUCLEAR SCIENCE AND TECHNIQUES,2013,24(3).
APA	Wu Yuting,Zhang Wenmei,Zhao Hongwei,Shao Zhifeng,&Li Xiaowei.(2013).Statistical method for predicting protein absorption peaks in terahertz region.NUCLEAR SCIENCE AND TECHNIQUES,24(3).
MLA	Wu Yuting,et al."Statistical method for predicting protein absorption peaks in terahertz region".NUCLEAR SCIENCE AND TECHNIQUES 24.3(2013).