CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Statistical method for predicting protein absorption peaks in terahertz region
Wu Yuting; Zhang Wenmei; Zhao Hongwei; Shao Zhifeng; Li Xiaowei
2013
Source PublicationNUCLEAR SCIENCE AND TECHNIQUES
ISSN1001-8042; 2210-3147
Volume24Issue:3
AbstractTerahertz 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.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000328921800001
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13913
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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).
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