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Article

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

1
Dipartimento di Chimica Industriale “Toso Montanari”, Universita’ degli Studi di Bologna, Viale del Risorgimento, 4, I-40136 Bologna, Italy
2
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK
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School of Pharmaceutical Sciences, Jilin University, Changchun 130021, China
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Department of Chemical and Environmental Engineering, University of Nottingham Ningbo China, Ningbo 315100, China
5
New Materials Institute, University of Nottingham Ningbo China, Ningbo 315042, China
*
Author to whom correspondence should be addressed.
Academic Editor: José A. Gascón
Molecules 2021, 26(2), 396; https://doi.org/10.3390/molecules26020396
Received: 9 December 2020 / Revised: 6 January 2021 / Accepted: 8 January 2021 / Published: 13 January 2021
(This article belongs to the Special Issue Computational Spectroscopy of Protein Chromophores and Active Sites)
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. View Full-Text
Keywords: electronic structure; computational spectroscopy; protein; aromatic chromophores electronic structure; computational spectroscopy; protein; aromatic chromophores
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MDPI and ACS Style

Segatta, F.; Rogers, D.M.; Dyer, N.T.; Guest, E.E.; Li, Z.; Do, H.; Nenov, A.; Garavelli, M.; Hirst, J.D. Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides. Molecules 2021, 26, 396. https://doi.org/10.3390/molecules26020396

AMA Style

Segatta F, Rogers DM, Dyer NT, Guest EE, Li Z, Do H, Nenov A, Garavelli M, Hirst JD. Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides. Molecules. 2021; 26(2):396. https://doi.org/10.3390/molecules26020396

Chicago/Turabian Style

Segatta, Francesco, David M. Rogers, Naomi T. Dyer, Ellen E. Guest, Zhuo Li, Hainam Do, Artur Nenov, Marco Garavelli, and Jonathan D. Hirst 2021. "Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides" Molecules 26, no. 2: 396. https://doi.org/10.3390/molecules26020396

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