Dipartimento di Chimica Industriale "Toso Montanari", Universita' degli Studi di Bologna, Viale del Risorgimento, 4, I-40136 Bologna, Italy.
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.
Molecules. 2021 Jan 13;26(2):396. doi: 10.3390/molecules26020396.
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.
一个蛋白质构象与光光谱学之间关系的全定量理论将有助于深入了解蛋白质动力学和折叠的生物物理和模拟研究。与远紫外区的强谱带相比，近紫外区的谱带要弱得多，而且理论计算具有挑战性。我们报告了在近紫外区计算精度方面的一些进展，这些进展是通过考虑芳香侧链的电子跃迁的振动结构实现的。
