几个荧光蛋白发色团双光子吸收性质的理论研究

doi:10.3866/PKU.WHXB201512112

Abstract

Abstract:

The experimentally-measured two-photon absorption (TPA) spectra of fluorescent proteins (FPs) show quite different characteristics with one-photon absorption (OPA) spectra in both the low-and high-frequency regions. To reveal the mechanism that results in the discrepancies between OPA and TPA spectra, and to obtain the fundamental structure–property relationships of FPs, here we conduct a theoretical study of OPA and TPA properties of three FP chromophores, including a neutral chromophore in enhanced cyan fluorescent protein (ECFP) and two anionic FP chromophores in DsRed2 and TagRFP. Both the pure electronic and vibrationally-resolved TPA spectra have been calculated. The calculated spectra were found to be highly dependent on the density functional theory exchange-correlation functional used. The experimental spectral lineshapes of vibronic spectra can be well produced when the Franck-Condon (FC) scattering and Herzberg-Teller (HT) vibronic coupling effects were taken into account and the structure parameters produced by CAM-B3LYP were applied in the theoretical calculations. The HT effects affect the low-frequency absorption bands corresponding to the electronic transition from S₀ to S₁ for two anionic chromophores, leading to a blue-shift of the TPA maximum relative to OPA maximum, while the HT effect is insignificant in the higher-frequency region of the TPA spectra. The intramolecular charge-transfer character of higher-lying excited states explains why the TPA spectra in the higher-frequency region are much stronger than those in the low-frequency region.

Key words: Two-photon absorption, Fluorescent protein chromophore, Vibronic spectrum, Time-dependent density functional theory

Chuan-Xiang YE,Hui-Li MA,Wan-Zhen LIANG. Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation[J].Acta Phys. -Chim. Sin., 2016, 32(1): 301-312.

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Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation

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