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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Modeling photoabsorption of the asFP595 chromophore
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Modeling photoabsorption of the asFP595 chromophore

机译：模拟asFP595生色团的光吸收

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摘要

The fluorescent protein asFP595 is a promising photoswitchable biomarker for studying processes in living cells. We present the results of a high level theoretical study of photoabsorption properties of the model asFP595 chromophore molecule in biologically relevant protonation states: anionic, zwitterionic, and neutral. Ground state equilibrium geometry parameters are optimized in the PBE0(aug)-cc-pVDZ density functional theory approximation. An augmented version of multiconfigurational quasidegenerate perturbation theory (aug-MCQDPT2) following the state-averaged CASSCF/(aug)-cc-pVDZ calculations is used to estimate the vertical S0-S1 excitation energies for all chromophore species. An accuracy of this approach is validated by comparing the computed estimates of the S0-S1 absorption maximum of the closely related chromophore from the DsRed protein to the known experimental value in the gas phase. An influence of the CASSCF active space on the aug-MCQDPT2 excitation energies is analyzed. The zwitterionic form of the asFP595 chromophore is found to be the most sensitive to a particular choice and amount of active orbitals. This observation is explained by the charge-transfer type of the SO-S I transition involving the entire conjugated. The electron system for the zwitterionic protonation state. According to the calculation results, the anionic form in the trans conformation is found to possess the most red-shifted absorption band with the maximum located at 543 nm. The bands of the zwitterionic and neutral forms are considerably blue-shifted compared to those of the anionic form. These conclusions are at variance with the results obtained in the TDDFT approximation for the asFP595 chromophore. The absorption wavelengths computed in the aug-MCQDPT2/CASSCF theory are as follows: 543 (535), 470 (476), and 415 (417) nm for the anionic, zwitterionic, and neutral forms of the trans and cis (in parentheses) isomers of the asFP595 chromophore. These data can be used as a reference for further theoretical studies of the asFP595 chromophore in different media and for modeling photoabsorption properties of the asFP595 fluorescent protein.
机译：FP595荧光蛋白是一种有前途的光开关生物标记，可用于研究活细胞中的过程。我们提出了在生物学相关的质子化状态：阴离子，两性离子和中性状态下，FP595发色团分子模型的光吸收特性的高级理论研究的结果。基态平衡几何参数在PBE0（aug）-cc-pVDZ密度泛函理论近似中进行了优化。根据状态平均CASSCF /（aug）-cc-pVDZ计算，使用增强型多配位准生成扰动理论（aug-MCQDPT2）的增强版本来估计所有生色团物种的垂直S0-S1激发能。通过比较紧密相关的发色团从DsRed蛋白质得到的S0-S1吸收最大值的计算估计值与气相中的已知实验值，可以验证这种方法的准确性。分析了CASSCF有效空间对aug-MCQDPT2激发能的影响。发现asFP595生色团的两性离子形式对活性轨道的特定选择和数量最敏感。该观察结果通过涉及整个共轭物的SO-SI跃迁的电荷转移类型来解释。两性离子质子化态的电子系统。根据计算结果，发现反式构型的阴离子形式具有最大红移吸收带，最大吸收带位于543 nm。与阴离子形式的带相比，两性离子和中性形式的带显着蓝移。这些结论与asFP595发色团在TDDFT近似中获得的结果不一致。在aug-MCQDPT2 / CASSCF理论中计算的吸收波长如下：阴离子，两性离子和中性形式的反式和顺式（括号中）为543（535），470（476）和415（417）nm。 asFP595发色团的异构体。这些数据可以用作在不同介质中对asFP595发色团进行进一步理论研究以及对asFP595荧光蛋白的光吸收特性进行建模的参考。

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