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Ultra-Fast Computation of Excited-States Spectra for Large Systems: Ultraviolet and Fluorescence Spectra of Proteins

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Abstract

A workable approach named xTB-sTDDFT was selected to investigate the excited-state spectra of oxytocin (135 atoms), GHRP-6 (120 atoms) and insulin (793 atoms). Three different Hartree–Fock components functionals (wB97XD3: 51%, LC-BLYP: 53%, wB97X: 57%) were used to calculate the excitation spectra, and the results calculated by wB97XD3 functional well agree with the experiments. It’s a deep impression that computed time cost reduced by more than 80%. For polypeptide (oxytocin and GHRP-6), both UV and fluorescence spectra were obtained, and the errors between the calculated and experimental values approximately were 20 nm. For Insulin, the errors are within 15 nm. UV spectrum peak is λcal = 262 nm (λexp = 277 nm, Δλ = 15 nm), and fluorescence spectrum peak is λcal = 294 nm (λexp = 304 nm, Δλ = 10 nm). In summary, a suitable theoretical model is established to ultra-fast calculate the electronic excitation spectra of large systems, such as proteins and biomacromolecules, with good calculation accuracy, fast calculation speed and low cost.

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Authors and Affiliations

  1. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang, 621010, China

    Yonggang Liu

  2. State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, China

    Jianjie Xu & Tengxiao Guo

  3. Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing, 102205, China

    Li Han

  4. School of Chemistry and Environmental Engineering, Sichuan University of Science and Engineering, Zigong, 643000, China

    Qiangqiang Liu

  5. State Key Laboratory of Environment-Friendly Energy Materials, Southwest University of Science and Technology, Mianyang, 621010, China

    Yonggang Liu, Yunfan Yang & Zhongyuan Lu

  6. National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621010, China

    Zeren Li, Hang Zhang & Qiao Liu

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  1. Yonggang Liu
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  2. Jianjie Xu
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Correspondence to Yonggang Liu or Zhongyuan Lu.

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Liu, Y., Xu, J., Han, L. et al. Ultra-Fast Computation of Excited-States Spectra for Large Systems: Ultraviolet and Fluorescence Spectra of Proteins. Interdiscip Sci Comput Life Sci 13, 140–146 (2021). https://doi.org/10.1007/s12539-020-00402-7

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  • DOI: https://doi.org/10.1007/s12539-020-00402-7

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