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蛋白红外吸收光谱计算Infrared Spectroscopy of Proteins
发布时间:2022-04-15

J. Phys. Chem. B 2007, 111, 11032 - 11046


蛋白有的amide I II III 和A振动吸收光谱,AIM程序(https://doi.org/10.1021/acs.jctc.2c00113https://github.com/Kimvana/AIM)针对Amide I 进行计算。


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Protein Spectrum Calculations. AI-based spectroscopy

circular dichroism (CD) spectra,

infrared (IR) spectra, 

and ultraviolet (UV) absorption spectra


Zhao, L.; Zhang, J.; Zhang, Y.; Ye, S.; Zhang, G.; Chen, X.;

Jiang, B.; Jiang, J. Accurate Machine Learning Prediction of Protein

Circular Dichroism Spectra with Embedded Density Descriptors.

JACS Au 2021, 1, 2377−2384.


Ye, S.; Zhong, K.; Zhang, J. X.; Hu, W.; Hirst, J. D.; Zhang, G.

Z.; Mukamel, S.; Jiang, J. A Machine Learning Protocol for Predicting

Protein Infrared Spectra. J. Am. Chem. Soc. 2020, 142, 19071−19077.


 Zhang, J. X.; Ye, S.; Zhong, K.; Zhang, Y. L.; Chong, Y. Y.;

Zhao, L. Y.; Zhou, H. T.; Guo, S. B.; Zhang, G. Z.; Jiang, B.; et al. A

Machine-Learning Protocol for Ultraviolet Protein-Backbone Absorption

Spectroscopy under Environmental Fluctuations. J. Phys. Chem. B

2021, 125, 6171−6178.