Two-dimensional ultraviolet spectroscopy of proteins  

作　　者：Jin Xiao Zhang Edward Sharman Jun Jiang 

机构地区：[1]School of Chemistry and Materials Science, University of Science and Technology of China [2]Department of Neurology, University of California,Irvine

出　　处：《Science China Chemistry》2018年第9期1099-1109,共11页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China (21703221, 21473166);Hefei Science Center CAS (2016HSC-IU012)

摘　　要：Two-dimensional ultraviolet(2 DUV) spectroscopy is a novel technology for probing molecular structure. We have developed a generalized quantum mechanics/molecular mechanics(QM/MM) approach to simulate the electronic transitions of protein backbones and aromatic amino acids in aqueous solution. These transitions, which occur in the ultraviolet(UV) region, provide a sensitive probe of molecular structure. The features of 2 DUV spectra are accurately characterized and enable us to trace small variations in the structure and dynamics as well as evolution propensity with high accuracy. Various structures and dynamic phenomena are investigated to construct a systematic framework for 2 DUV simulation mechanisms, so as to explore further applications of this technique. In this feature article, we summarize the theory and applications of 2 DUV spectroscopy we have engaged in recently, present the important roles of 2 DUV spectroscopy, and outline directions for future development. We hope this article can offer a platform for more scientists in different research fields to gain a clear overview of 2 DUVand further attract more people to explore this promising field.Two-dimensional ultraviolet（2 DUV） spectroscopy is a novel technology for probing molecular structure. We have developed a generalized quantum mechanics/molecular mechanics（QM/MM） approach to simulate the electronic transitions of protein backbones and aromatic amino acids in aqueous solution. These transitions, which occur in the ultraviolet（UV） region, provide a sensitive probe of molecular structure. The features of 2 DUV spectra are accurately characterized and enable us to trace small variations in the structure and dynamics as well as evolution propensity with high accuracy. Various structures and dynamic phenomena are investigated to construct a systematic framework for 2 DUV simulation mechanisms, so as to explore further applications of this technique. In this feature article, we summarize the theory and applications of 2 DUV spectroscopy we have engaged in recently, present the important roles of 2 DUV spectroscopy, and outline directions for future development. We hope this article can offer a platform for more scientists in different research fields to gain a clear overview of 2 DUVand further attract more people to explore this promising field.

关 键 词：two-dimensional ultraviolet spectroscopy（2DUV） quantum mechanics/molecular dynamics（QM/MM） PROTEIN molecular structure and dynamics 

分 类 号：O629.73[理学—有机化学] O657.3[理学—化学]