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Segatta, Francesco, Rogers, David M., Dyer, Naomi T., Guest, Ellen E., Li, Zhuo, Do, Hainam, Nenov, Artur, Garavelli, Marco and Hirst, Jonathan D. (2021) Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides. Molecules, 26 (2). p. 396. ISSN 1420-3049

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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.

Item Type:	Article
Keywords:	electronic structure; computational spectroscopy; protein; aromatic chromophores
Schools/Departments:	University of Nottingham Ningbo China > Faculty of Science and Engineering > Department of Chemical and Environmental Engineering
Identification Number:	10.3390/molecules26020396
Depositing User:	Wu, Cocoa
Date Deposited:	10 Mar 2021 06:28
Last Modified:	10 Mar 2021 06:28
URI:	https://eprints.nottingham.ac.uk/id/eprint/64723

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