DOCTOR DAVID ROGERS DAVID.ROGERS@NOTTINGHAM.AC.UK
Research Fellow
Electronic circular dichroism of proteins computed using a diabatisation scheme
Rogers, David M.; Do, Hainam; Hirst, Jonathan D.
Authors
Hainam Do
Professor JONATHAN HIRST JONATHAN.HIRST@NOTTINGHAM.AC.UK
Professor of Computational Chemistry
Abstract
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.
Citation
Rogers, D. M., Do, H., & Hirst, J. D. (2023). Electronic circular dichroism of proteins computed using a diabatisation scheme. Molecular Physics, 121(7-8), Article e2133748. https://doi.org/10.1080/00268976.2022.2133748
Journal Article Type | Article |
---|---|
Acceptance Date | Sep 30, 2022 |
Online Publication Date | Oct 27, 2022 |
Publication Date | 2023 |
Deposit Date | Oct 28, 2022 |
Publicly Available Date | Nov 1, 2022 |
Journal | Molecular Physics |
Print ISSN | 0026-8976 |
Electronic ISSN | 1362-3028 |
Publisher | Informa UK Limited |
Peer Reviewed | Peer Reviewed |
Volume | 121 |
Issue | 7-8 |
Article Number | e2133748 |
DOI | https://doi.org/10.1080/00268976.2022.2133748 |
Keywords | Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology, Biophysics |
Public URL | https://nottingham-repository.worktribe.com/output/12900513 |
Publisher URL | https://www.tandfonline.com/doi/full/10.1080/00268976.2022.2133748 |
Files
Jonathan Hirst Electronic Circular Dichroism Of Proteins
(2.8 Mb)
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Publisher Licence URL
https://creativecommons.org/licenses/by/4.0/
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