Electronic circular dichroism of proteins computed using a diabatisation scheme

David M. Rogers, Hainam Do, Jonathan D. Hirst

Research output: Journal PublicationArticlepeer-review

2 Citations (Scopus)


Circular dichroism (CD) spectroscopy is a powerful technique employed to study the structure of biomolecules. More accurate calculation of CD from first principles will aid both computational and experimental studies of protein structure and dynamics. We apply a diabatisation scheme to improve the description of nearest neighbour interactions between two electronic transitions (nπ* and πnbπ*) localised on each individual peptide bond (amide group) in a protein. These interactions are incorporated into DichroCalc, an exciton-based computational method to calculate CD, and yield improvements over the standard DichroCalc parameter set, particularly for calculation of CD for important secondary structural elements such as an α helix.

Original languageEnglish
Article numbere2133748
JournalMolecular Physics
Issue number7-8
Publication statusPublished - 2023


  • CD spectroscopy
  • Exciton
  • ab initio
  • diamide
  • far-UV

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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