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.
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Liu, Y., Xu, J., Han, L. et al. Theoretical Research on Excited States: Ultraviolet and Fluorescence Spectra of Aromatic Amino Acids. Interdiscip Sci Comput Life Sci 12, 530–536 (2020). https://doi.org/10.1007/s12539-020-00395-3
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DOI: https://doi.org/10.1007/s12539-020-00395-3