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

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

Abstract

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.

Citation

Segatta, F., Rogers, D. M., Dyer, N. T., Guest, E. E., Li, Z., Do, H., …Hirst, J. D. (2021). Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides. Molecules, 26(2), Article 396. https://doi.org/10.3390/MOLECULES26020396

• Journal Article Type: Article
• Acceptance Date: Jan 8, 2021
• Online Publication Date: Jan 13, 2021
• Publication Date: Jan 2, 2021
• Deposit Date: Jan 15, 2021
• Publicly Available Date: Jan 18, 2021
• Journal: Molecules
• Electronic ISSN: 1420-3049
• Publisher: MDPI
• Peer Reviewed: Peer Reviewed
• Volume: 26
• Issue: 2
• Article Number: 396
• DOI: https://doi.org/10.3390/MOLECULES26020396
• Keywords: Organic Chemistry
• Public URL: https://nottingham-repository.worktribe.com/output/5227990
• Publisher URL: https://www.mdpi.com/1420-3049/26/2