Illuminating the origins of two‐photon absorption properties in fluorescent protein chromophores,International Journal of Quantum Chemistry

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Illuminating the origins of two‐photon absorption properties in fluorescent protein chromophores
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-10-24 , DOI: 10.1002/qua.26086
Dawid Grabarek ₁ , Tadeusz Andruniów ₁

Affiliation

We provide here a structural impact on two‐photon absorption cross‐section (σ^TPA) for 22 distinct fluorescent protein (FP) chromophores. By employing time‐dependent density functional theory, we gain insight into two‐photon absorption (TPA) process by investigating relationship between σ^TPA and one‐photon electronic transition dipole moment and permanent dipole moment change (Δμ) upon transition. Our results reveal that for the S₁ excited state, σ^TPA is proportional to (Δμ)² in agreement with two‐state model of TPA process. On the contrary, the TPA spectroscopy of higher excited states (S_n, n > 1) is much more complex. We do not find a main driving force of large σ^TPA that would be common for investigated chromophores. Instead, it seems that channel interference between one‐photon transition dipole moment vectors is responsible for enhancement or diminishment of σ^TPA. Our in vacuo results may serve as a benchmark to investigate a role of chromophore‐protein interaction in shaping TPA spectra of FPs.

中文翻译：

阐明荧光蛋白发色团中双光子吸收特性的起源

我们在此提供对双光子吸收截面（一个结构性影响σ ^TPA 22不同荧光蛋白（FP）的发色团）。通过采用依赖于时间的密度泛函理论，我们通过研究之间关系洞察双光子吸收（TPA）处理σ ^TPA和单光子电子跃迁偶极矩和永久偶极矩的变化（Δ μ）转换时。我们的研究结果表明，对于小号₁激发态，σ ^TPA与（Δ μ）²在用TPA处理的二态模型的协议。相反，高激发态的TPA光谱（S_n， n > 1）要复杂得多。我们没有发现大的主要驱动力σ ^TPA这将是调查的发色团常见。取而代之的是，单光子跃迁偶极矩矢量之间的信道干扰似乎是σTPA^增大或减小的原因。我们在真空中的结果可以作为研究发色团-蛋白质相互作用在塑造FPs TPA光谱中的作用的基准。

更新日期：2019-12-21

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