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| Statistical method for predicting protein absorption peaks in terahertz region | |
| Wu Yuting; Zhang Wenmei; Zhao Hongwei; Shao Zhifeng; Li Xiaowei | |
| 2013 | |
| Source Publication | NUCLEAR SCIENCE AND TECHNIQUES
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| ISSN | 1001-8042; 2210-3147 |
| Volume | 24Issue:3 |
| Abstract | 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. |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 应物所项目组 |
| WOS ID | WOS:000328921800001 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/13913 |
| Collection | 中科院上海应用物理研究所2011-2020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). |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| Statistical method f（379KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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