Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides.
aromatic chromophores
computational spectroscopy
electronic structure
protein
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
13 Jan 2021
13 Jan 2021
Historique:
received:
09
12
2020
revised:
06
01
2021
accepted:
08
01
2021
entrez:
16
1
2021
pubmed:
17
1
2021
medline:
8
9
2021
Statut:
epublish
Résumé
A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.
Identifiants
pubmed: 33451152
pii: molecules26020396
doi: 10.3390/molecules26020396
pmc: PMC7828623
pii:
doi:
Substances chimiques
Peptides
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Royal Academy of Engineering
ID : CiET2021\17
Organisme : Engineering and Physical Sciences Research Council
ID : EP/R512059/1
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