Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides
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...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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NLM (Medline)
2021
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| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/64723/ |
| _version_ | 1848800157585375232 |
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| author | Segatta, Francesco Rogers, David M. Dyer, Naomi T. Guest, Ellen E. Li, Zhuo Do, Hainam Nenov, Artur Garavelli, Marco Hirst, Jonathan D. |
| author_facet | Segatta, Francesco Rogers, David M. Dyer, Naomi T. Guest, Ellen E. Li, Zhuo Do, Hainam Nenov, Artur Garavelli, Marco Hirst, Jonathan D. |
| author_sort | Segatta, Francesco |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T20:47:06Z |
| format | Article |
| id | nottingham-64723 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:47:06Z |
| publishDate | 2021 |
| publisher | NLM (Medline) |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-647232021-03-10T06:28:47Z https://eprints.nottingham.ac.uk/64723/ 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. 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. NLM (Medline) 2021-01-13 Article PeerReviewed application/pdf en cc_by https://eprints.nottingham.ac.uk/64723/1/Near-Ultraviolet%20Circular%20Dichroism%20and%20Two-Dimensional%20Spectroscopy%20of%20Polypeptides.pdf 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 electronic structure; computational spectroscopy; protein; aromatic chromophores http://dx.doi.org/10.3390/molecules26020396 doi:10.3390/molecules26020396 doi:10.3390/molecules26020396 |
| spellingShingle | electronic structure; computational spectroscopy; protein; aromatic chromophores Segatta, Francesco Rogers, David M. Dyer, Naomi T. Guest, Ellen E. Li, Zhuo Do, Hainam Nenov, Artur Garavelli, Marco Hirst, Jonathan D. Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| title | Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| title_full | Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| title_fullStr | Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| title_full_unstemmed | Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| title_short | Near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| title_sort | near-ultraviolet circular dichroism and two-dimensional spectroscopy of polypeptides |
| topic | electronic structure; computational spectroscopy; protein; aromatic chromophores |
| url | https://eprints.nottingham.ac.uk/64723/ https://eprints.nottingham.ac.uk/64723/ https://eprints.nottingham.ac.uk/64723/ |