Theoretical Research on Excited States: Ultraviolet and Fluorescence Spectra of Aromatic Amino Acids
- PDF / 1,320,245 Bytes
- 7 Pages / 595.276 x 790.866 pts Page_size
- 91 Downloads / 271 Views
ORIGINAL RESEARCH ARTICLE
Theoretical Research on Excited States: Ultraviolet and Fluorescence Spectra of Aromatic Amino Acids Yonggang Liu1,5 · Jianjie Xu2 · Li Han3 · Qiangqiang Liu4 · Yunfan Yang5 · Zeren Li6 · Zhongyuan Lu5 · Hang Zhang6 · Tengxiao Guo2 · Qiao Liu6 Received: 2 August 2020 / Revised: 5 September 2020 / Accepted: 10 September 2020 © International Association of Scientists in the Interdisciplinary Areas 2020
Abstract Using Gaussian and Orca, UV and fluorescence spectra of three amino acids (Tyr: Tyrosine, Trp: Tryptophan, Phe: Phenylalanine) were calculated by different functionals (B3LYP, BP86, wB97X). The spectra calculated by BP86 are consistent with the experiments. UV spectra peak of Tyr is 255 nm (Exp. 275 nm, Δλ = 20 nm), Trp is 279 nm (Exp. 277 nm, Δλ = 2 nm), and Phe is 275 nm (Exp. 257 nm, Δλ = 18 nm). Fluorescence spectra peak of Trp is 341 nm (Exp. 350 nm, Δλ = 9 nm), Tyr is 295 nm (Exp. 306 nm, Δλ = 11 nm), and Phe is 285 nm (Exp. 302 nm, Δλ = 17 nm). Moreover, a theoretical model for calculating the excited states of biomolecules is established. Compared with Gaussian’s results, Orca is more quickly and effectively for calculating excited state spectra with the same accuracy. Keywords Excitation spectra · Amino acids · DFT · Orca
1 Introduction Spectral analysis, also known as fingerprint analysis, is an essential and effective method for identifying organic molecules. Among the spectral analysis methods, ultraviolet absorption spectrum and emission spectrum play a critical * Yonggang Liu [email protected] * Qiangqiang Liu [email protected] 1
Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621010, China
2
State Key Laboratory of NBC Protection for Civilian, Beijing 102205, China
3
Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 102205, China
4
School of Chemistry and Environmental Engineering, Sichuan University of Science and Engineering, Zigong 643000, China
5
State Key Laboratory of Environment‑Friendly Energy Materials, Southwest University of Science and Technology, Mianyang 621010, China
6
National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621010, China
role in monitoring the changes and transport of biomolecules. To elucidate the structure and reaction process, many research groups have deeply investigated the excited state optical properties of biomolecules [1–4]. Nowadays, density functional theory (DFT) [1] and time-dependent density functional theory (TD-DFT) [2] have become the primary methods to study quantum chemistry issues owing to their efficient and accurate performance prediction, particularly in terms of ground and excited states of molecules. For a long time, the research work in the field of life science has attracted extensive attention, such as the interaction mechanism of bimolecular and intermolecular, the proximity of proteins and the change of binding process [3]. Among them, fluore
Data Loading...
