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Electronic circular dichroism of proteins computed using a diabatisation scheme

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


Hainam Do


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.


Rogers, D. M., Do, H., & Hirst, J. D. (2022). Electronic circular dichroism of proteins computed using a diabatisation scheme. Molecular Physics, Article e2133748.

Journal Article Type Article
Acceptance Date Sep 30, 2022
Online Publication Date Oct 27, 2022
Publication Date Oct 27, 2022
Deposit Date Oct 28, 2022
Publicly Available Date Nov 1, 2022
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor and Francis
Peer Reviewed Peer Reviewed
Article Number e2133748
Keywords Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology, Biophysics
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