DOCTOR DAVID ROGERS DAVID.ROGERS@NOTTINGHAM.AC.UK
Senior Research Fellow
An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins
Rogers, David M.; Do, Hainam; Hirst, Jonathan D.
Authors
Hainam Do
Professor JONATHAN HIRST JONATHAN.HIRST@NOTTINGHAM.AC.UK
Professor of Computational Chemistry
Abstract
We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to obtain interamide couplings) in a β-strand conformation of a diamide. This yields substantially improved calculated far-ultraviolet (far-UV) electronic circular dichroism (CD) spectra for β-sheet conformations. The interamide couplings from the diabatization procedure for 13 secondary structural elements (13 diamide structures) are applied to compute the CD spectra for seven example proteins: myoglobin (α helix), jacalin (β strand), concanavalin A (β type I), elastase (β type II), papain (α + β), 310-helix bundle (310-helix) and snow flea antifreeze protein (polyproline). In all cases, except concanavalin A and papain, the CD spectra computed using the interamide couplings from the diabatization procedure yield improved agreement with experiment with respect to previous first-principles calculations.
Citation
Rogers, D. M., Do, H., & Hirst, J. D. (2024). An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. Journal of Physical Chemistry B, 128(30), 7350-7361. https://doi.org/10.1021/acs.jpcb.4c02582
| Journal Article Type | Article |
|---|---|
| Acceptance Date | Jul 9, 2024 |
| Online Publication Date | Jul 22, 2024 |
| Publication Date | Aug 1, 2024 |
| Deposit Date | Jul 23, 2024 |
| Publicly Available Date | Jul 24, 2024 |
| Journal | Journal of Physical Chemistry B |
| Print ISSN | 1520-6106 |
| Electronic ISSN | 1520-5207 |
| Publisher | American Chemical Society |
| Peer Reviewed | Peer Reviewed |
| Volume | 128 |
| Issue | 30 |
| Pages | 7350-7361 |
| DOI | https://doi.org/10.1021/acs.jpcb.4c02582 |
| Public URL | https://nottingham-repository.worktribe.com/output/37536571 |
| Publisher URL | https://pubs.acs.org/doi/10.1021/acs.jpcb.4c02582 |
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Publisher Licence URL
https://creativecommons.org/licenses/by/4.0/
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