Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides

Francesco Segatta, David M. Rogers, Naomi T. Dyer, Ellen E. Guest, Zhuo Li, Hainam Do, Artur Nenov, Marco Garavelli, Jonathan D. Hirst

Research output: Journal PublicationArticlepeer-review

1 Citation (Scopus)
12 Downloads (Pure)


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.

Original languageEnglish
Article number396
Issue number2
Publication statusPublished - Jan 2021


  • Aromatic chromophores
  • Computational spectroscopy
  • Electronic structure
  • Protein

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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