Spectroscopy and Spectral Analysis, Volume. 41, Issue 10, 3172(2021)

DFT/TDDFT Study on Spectra of Peptides

Yun-fan YANG1、*, Jian-bo HU1、1;, Yong-gang LIU1、1; 2; *;, Qiang-qiang LIU3、3;, Hang ZHANG4、4;, Jian-jie XU5、5;, and Teng-xiao GUO5、5;
Author Affiliations
  • 11. State Key Laboratory of Environment-Friendly Energy Materials, Southwest University of Science and Technology, Mianyang 621010, China
  • 33. School of Chemistry and Environmental Engineering, Sichuan University of Science & Engineering, Zigong 643002, China
  • 44. Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
  • 55. State Key Laboratory of NBC Protection for Civilian, Beijing 102205, China
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    Figures & Tables(7)
    Structures of GHRP-6 (a), Oxytocin (b)
    Optimized structures (a) and Vibration spectrum (b) of GHRP-6
    Optimized structures and Vibration spectrum of Oxytocin
    UV-Vis spectra of GHRP-6 (a) and Oxytocin (b)Solid: Calculation results; Short Dash: Experimental results
    The π*→π transition of the molecular frontier orbital of GHRP-6 (a) and Oxytocin (b)
    Fluorescence spectra of GHRP-6 (a) and Oxytocin (b)Solid: Calculation results; Short Dash: Experimental results
    • Table 1. Dihedral angles between aromatic amino acids and connected atoms in the polypeptide

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      Table 1. Dihedral angles between aromatic amino acids and connected atoms in the polypeptide

      多肽
      GHRP-6Oxytocin
      色氨酸1色氨酸2酪氨酸
      二面角7.08°2.54°14.37°
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    Yun-fan YANG, Jian-bo HU, Yong-gang LIU, Qiang-qiang LIU, Hang ZHANG, Jian-jie XU, Teng-xiao GUO. DFT/TDDFT Study on Spectra of Peptides[J]. Spectroscopy and Spectral Analysis, 2021, 41(10): 3172

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    Paper Information

    Category: Research Articles

    Received: Oct. 9, 2020

    Accepted: --

    Published Online: Oct. 29, 2021

    The Author Email: Yun-fan YANG (18281635818@163.com)

    DOI:10.3964/j.issn.1000-0593(2021)10-3172-06

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