Abstract
Two-dimensional ultraviolet (2DUV) 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 2DUV 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 2DUV simulation mechanisms, so as to explore further applications of this technique. In this feature article, we summarize the theory and applications of 2DUV spectroscopy we have engaged in recently, present the important roles of 2DUV 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 2DUV and further attract more people to explore this promising field.
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