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

被引：1
|
作者：
Segatta, Francesco [1 ]
Rogers, David M. [2 ]
Dyer, Naomi T. [2 ]
Guest, Ellen E. [2 ]
Li, Zhuo [3 ]
Do, Hainam [4 ,5 ]
Nenov, Artur [1 ]
Garavelli, Marco [1 ]
Hirst, Jonathan D. [2 ]
机构：
[1] Univ Bologna, Dipartimento Chim Ind Toso Montanari, Viale Risorgimento 4, I-40136 Bologna, Italy
[2] Univ Nottingham, Sch Chem, Univ Pk, Nottingham NG7 2RD, England
[3] Jilin Univ, Sch Pharmaceut Sci, Changchun 130021, Peoples R China
[4] Univ Nottingham Ningbo China, Dept Chem & Environm Engn, Ningbo 315100, Peoples R China
[5] Univ Nottingham Ningbo China, New Mat Inst, Ningbo 315042, Peoples R China
来源：
MOLECULES | 2021年 / 26卷 / 02期
基金：
英国工程与自然科学研究理事会;
关键词：
electronic structure; computational spectroscopy; protein; aromatic chromophores;
D O I：
10.3390/molecules26020396
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
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页数：13
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