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

Liu Y, Xu J, Han L, Liu Q, Yang Y, Li Z, Lu Z, Zhang H, Guo T, Liu Q

Interdisciplinary sciences, computational life sciences13 Nov 2020Cited by 3 (Europe PMC)

PMID33185845DOI10.1007/s12539-020-00402-7PepBankPUB-33185845

Publisher page PubMedAsk about this study

Summary

The text of this summary is not shown here, because the article license does not allow reuse. Read it at the source (opens in a new tab)

Text rights: Publisher copyright. Results still quote short attributed sentences.

Results from this study8

No result from this study comes from a test of the peptide.

Studies that did not test the peptide alone8

In this study, the peptide was a lab tool or a carrier, part of a mix, or the subject of a lab method. These results are not evidence about taking the peptide.

01Computer modelNot a test of GHRP-6 aloneIn silicoOther
In computer calculations including GHRP‑6, wB97XD3 excitation spectra agreed well with experiments.
In plain wordsComputer calculations including GHRP‑6 produced excitation spectra that agreed well with experiments.
Peptide
GHRP-6
Outcome
Not applicableExcitation spectrum agreement
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
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.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, GHRP-6 was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking GHRP-6.
Report a problemFND-3318584501
02Computer modelNot a test of Oxytocin aloneIn silicoOther
In computer calculations including oxytocin, wB97XD3 excitation spectra agreed well with experiments.
In plain wordsComputer calculations including oxytocin produced excitation spectra that agreed well with experiments.
Peptide
Oxytocin
Outcome
Not applicableExcitation spectrum agreement
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
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.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, Oxytocin was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking Oxytocin.
Report a problemFND-3318584502
03Computer modelNot a test of GHRP-6 aloneIn silicoOther
In computer calculations including GHRP‑6, computation time decreased by more than 80%.
In plain wordsComputer calculations including GHRP‑6 reduced computation time by more than 80%.
Peptide
GHRP-6
Outcome
DecreaseComputation time
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
It's a deep impression that computed time cost reduced by more than 80%.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, GHRP-6 was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking GHRP-6.
Report a problemFND-3318584503
04Computer modelNot a test of Oxytocin aloneIn silicoOther
In computer calculations including oxytocin, computation time decreased by more than 80%.
In plain wordsComputer calculations including oxytocin reduced computation time by more than 80%.
Peptide
Oxytocin
Outcome
DecreaseComputation time
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
It's a deep impression that computed time cost reduced by more than 80%.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, Oxytocin was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking Oxytocin.
Report a problemFND-3318584504
05Computer modelNot a test of GHRP-6 aloneIn silicoOther
In computer calculations, GHRP‑6 UV spectra had approximately 20 nm error relative to experimental values.
In plain wordsComputer calculations of GHRP‑6 ultraviolet spectra differed from experimental values by approximately 20 nm.
Peptide
GHRP-6
Outcome
Not applicableUV spectrum prediction error
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Measurements
Spectral error
≈ 20 nm
calculated versus experimental
Source sentences
Summary
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.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, GHRP-6 was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking GHRP-6.
Report a problemFND-3318584505
06Computer modelNot a test of GHRP-6 aloneIn silicoOther
In computer calculations, GHRP‑6 fluorescence spectra had approximately 20 nm error relative to experimental values.
In plain wordsComputer calculations of GHRP‑6 fluorescence spectra differed from experimental values by approximately 20 nm.
Peptide
GHRP-6
Outcome
Not applicableFluorescence spectrum prediction error
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
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.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, GHRP-6 was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking GHRP-6.
Report a problemFND-3318584506
07Computer modelNot a test of Oxytocin aloneIn silicoOther
In computer calculations, oxytocin UV spectra had approximately 20 nm error relative to experimental values.
In plain wordsComputer calculations of oxytocin ultraviolet spectra differed from experimental values by approximately 20 nm.
Peptide
Oxytocin
Outcome
Not applicableUV spectrum prediction error
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
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.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, Oxytocin was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking Oxytocin.
Report a problemFND-3318584507
08Computer modelNot a test of Oxytocin aloneIn silicoOther
In computer calculations, oxytocin fluorescence spectra had approximately 20 nm error relative to experimental values.
In plain wordsComputer calculations of oxytocin fluorescence spectra differed from experimental values by approximately 20 nm.
Peptide
Oxytocin
Outcome
Not applicableFluorescence spectrum prediction error
Study
n: not reported in source
Outcome group
Analytical methods and detection · Pharmacology
Source sentences
Summary
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.
1 context sentence(design, population, supporting numbers)
Summary · context
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).
In this study, Oxytocin was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking Oxytocin.
Report a problemFND-3318584508

AI wrote and checked these results. AI can make mistakes, so check important results against the source.

Version history

PepBank keeps every version of the data on this study. Status changes from Retraction Watch, Europe PMC and Crossref are listed with their source.

Version 3Current
21 Oct 2026, 15:58 UTC
Study results updated
Version 2
9 Oct 2026, 03:13 UTC
Study data updated · source update from Europe PMC
Version 1
9 Oct 2026, 02:49 UTC
First added · source update from Europe PMC

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