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GHRP-6

Growth Hormone Releasing Peptide-6, Growth hormone-releasing hexapeptide, His-D-Trp-Ala-Trp-D-Phe-Lys-NH2

Quick Stats
Studies 702
Trials 0
2020 pubmed 2 citations

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

Liu. Yonggang Y; Xu. Jianjie J; Han. Li L; Liu. Qiangqiang Q; Yang. Yunfan Y; Li. Zeren Z; Lu. Zhongyuan Z; Zhang. Hang H; Guo. Tengxiao T; Liu. Qiao Q

Key Findings

  • Error

Practical Outcomes

  • Error

Summary

Error: Timeout.

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&#xa0;nm. For Insulin, the errors are within 15&#xa0;nm. UV spectrum peak is &#x3bb;<sub>cal</sub>&#x2009;=&#x2009;262&#xa0;nm (&#x3bb;<sub>exp</sub>&#x2009;=&#x2009;277&#xa0;nm, &#x394;&#x3bb;&#x2009;=&#x2009;15&#xa0;nm), and fluorescence spectrum peak is &#x3bb;<sub>cal</sub>&#x2009;=&#x2009;294&#xa0;nm (&#x3bb;<sub>exp</sub>&#x2009;=&#x2009;304&#xa0;nm, &#x394;&#x3bb;&#x2009;=&#x2009;10&#xa0;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.

Study Information

Provider

pubmed

Year

2020

Date

2020-11-13T00:00:00.000Z

DOI

10.1007/s12539-020-00402-7

Citations

2

References

26