Shuang NI, Jia-xing WEN, Min-jie ZHOU, Jing-lin HUANG, Wei LE, Guo CHEN, Zhi-bing HE, Bo LI, Song-nan ZHAO, Zong-qing ZHAO, Kai DU. Theoretical Study on Raman Characteristic Peaks of Coronavirus Spike Protein Based on Deep Learning[J]. Spectroscopy and Spectral Analysis, 2022, 42(9): 2757
- Spectroscopy and Spectral Analysis
- Vol. 42, Issue 9, 2757 (2022)
Fig. 1. (a) Structure of spike proteins of seven coronaviruses (The protein structure diagram is taken from https://www.rcsb.org/); (b), (c) Vibration mode diagram of amide Ⅰ and Ⅲ peaks in N-methylacetamide (b is amide Ⅰ vibration mode; c is amide Ⅲ vibration mode)
Fig. 2. The descriptors of NMA molecular used to predict Raman shifts and intensities
Fig. 3. Root mean square deviation of NMA molecular structures
Fig. 4. Pearson correlation coefficient between NMA molecular descriptors
Fig. 5. The Raman shift (a) and intensity (b) of amide I peak and the Raman shift (c) and intensity (d) of amide Ⅲ peak were compared by deep learning model and DFT calculation
Fig. 6. Statistical distribution of bond length of seven coronaviruses spike protein backbone
Fig. 7. Statistical distribution of bond angle anddihedral angle of seven coronaviruses spike protein backbone
Fig. 8. Comparison of Raman characteristic peaks of amide Ⅰ and Ⅲ of seven coronavirus spike proteins
(a): Amide Ⅰ; (b): Amide Ⅲ
(a): Amide Ⅰ; (b): Amide Ⅲ
Fig. 9. Seven coronaviruses were distinguished by the frequency of amide Ⅰ and Ⅲ characteristic peaks
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