Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents,The Journal of Physical Chemistry A

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Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-11-09 , DOI: 10.1021/acs.jpca.0c06631
Gonzalo Díaz Mirón _{1,

2} , Mariano C. González Lebrero _{1,

2}

Affiliation

Fluorescence is commonly exploited to probe microscopic properties. An important example is tryptophan in protein environments, where variations in fluorescence quantum yield, and in absorption and emission maxima, are used as indicators of changes in the environment. Modeling the fluorescence quantum yield requires the determination of both radiative and nonradiative decay constants, both on the potential energy surface of the excited fluorophore. Furthermore, the inclusion of complex environments implies their accurate representation as well as extensive configurational sampling. In this work, we present and test various methodologies based on time-dependent density functional theory (TDDFT) and quantum mechanics/molecular mechanics (QM/MM) dynamics that take all of these requirements into account to provide a quantitative prediction of the effect of the environment on the fluorescence quantum yield of indole, a tryptophan fluorophore. This investigation paves the way for applications to the realistic spectroscopic characterization of the local protein environment of tryptophan from computer simulations.

中文翻译：

QM-MM TDDFT模拟在复杂环境中的荧光量子产率：不同溶剂中吲哚的情况

通常利用荧光来探测微观性质。一个重要的例子是蛋白质环境中的色氨酸，其中荧光量子产率以及吸收和发射最大值的变化被用作环境变化的指标。对荧光量子产率建模需要在激发荧光团的势能表面上确定辐射衰减常数和非辐射衰减常数。此外，包含复杂环境意味着它们的准确表示以及广泛的配置采样。在这项工作中我们提出并测试了基于时变密度泛函理论（TDDFT）和量子力学/分子力学（QM / MM）动力学的各种方法，这些方法考虑了所有这些要求，以定量预测环境对环境的影响。吲哚，一种色氨酸荧光团的荧光量子产率。这项研究为通过计算机模拟将色氨酸的局部蛋白质环境应用于现实的光谱表征铺平了道路。

更新日期：2020-11-19

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