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首页> 外文期刊>International Journal of Photoenergy >Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch
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Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch

机译：基于绿色荧光蛋白发色团的分子开关的详细光异构化动力学

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摘要

With density-functional-based nonadiabatic molecular dynamics simulations, trans-to-cis and cis-to-trans photoisomerizations of a green fluorescent protein chromophore based molecule 4-benzylidene-2-methyloxazol-5(4H)-one (BMH) induced by the excitation to its S-1 excited state were performed. We find a quantum yield of 32% for the trans-to-cis photoisomerization of BMH and a quantum yield of 33% for its cis-to-trans photoisomerization. For those simulations that did produce trans-to-cis isomerization, the average S-1 excited state lifetime of trans-BMH is about 1460 fs, which is much shorter than that of cis-BMH (3100 fs) in those simulations that did produce cis-to-trans isomerization. For both photoisomerization processes, rotation around the central C2=C3 bond is the dominant reaction mechanism. Deexcitation occurs at an avoided crossing near the S-1/S-0 conical intersection, which is near the midpoint of the rotation.
机译：使用基于密度函数的非绝热分子动力学模拟，由绿色荧光蛋白生色团基分子4-亚苄基-2-甲基恶唑-5（4H）-一（BMH）诱导的顺式和顺式-反式光异构化激发至其S-1激发态。我们发现BMH的顺式至顺式光异构化的量子产率为32％，顺式至反式光异构化的量子产率为33％。对于确实产生反式-顺式异构化的那些模拟，反式-BMH的平均S-1激发态寿命约为1460 fs，比那些确实产生反式-BMH的模拟寿命（3100 fs）要短得多。顺式至反式异构化。对于这两个光异构化过程，围绕中心C2 = C3键的旋转是主要的反应机理。消除激励发生在靠近旋转中点的S-1 / S-0圆锥形交叉点附近的避免交叉点处。

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