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首页> 外文期刊>The Journal of Chemical Physics >Ultrafast trans-cis photoisomerization of the neutral chromophore in green fluorescent proteins: Surface-hopping dynamics simulation
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Ultrafast trans-cis photoisomerization of the neutral chromophore in green fluorescent proteins: Surface-hopping dynamics simulation

机译：UltraFast Trans-CIS光学团中性发色团在绿色荧光蛋白中：表面跳跃动力学模拟

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摘要

Reversible photoswitching fluorescent protein can reversibly switch between on-state (fluorescent) and off-state (dark). Anionic cis and neutral trans chromophores are the on- and off-states in green fluorescent proteins (GFPs), respectively. We investigated the ultrafast trans-cis photoisomerization mechanisms of the neutral GFP chromophore upon excitation to the S-1 state by means of surface-hopping dynamics simulations based on the Zhu-Nakamura theory. Two trans isomers, located in the S-0 state, were taken into consideration in dynamics simulation. After these two trans isomers are excited to the S-1 state, the molecule moves to a excited-state minimum by increasing the imidazolinone-bridge bond length and decreasing the phenol-bridge bond length. The twist of imidazolinone-bridge bond drives the molecule toward a conical intersection, and internal conversion occurs. Then, a cis or trans conformer will be obtained in the S-0 state. The torsion around the imidazolinone-bridge bond plays a key role in the ultrafast photoisomerization of a neutral chromophore. The torsional motion around the phenol-bridge bond is restricted in the S-1 state, while it may occur in the S-0 state. The isomerization reaction of this molecule is predicted to be not sensitive to solvent viscosity, and time-dependent density functional theory (MDFT) calculations indicate that the fast excited-state decay from the Franck-Condon region of the trans isomer to the excited-state minimum was almost independent of solvent polarity. Published by AIP Publishing.
机译：可逆照片荧光蛋白可以可逆地在导通状态（荧光）和偏离状态（暗）之间切换。阴离子CIS和中性反式发色团分别是绿色荧光蛋白（GFPS）的偏离状态。通过基于朱纳玛拉理论的表面跳跃动力学模拟，我们研究了中性GFP发色团的超快反式CIS光学机制。在动力学模拟中考虑到位于S-0状态的两个反式异构体。在将这两个反式异构体激发到S-1状态之后，通过增加咪唑啉酮桥键长度并降低酚桥键长度，分子通过提高酚醛桥键长度的最小值移动至激发态最小。咪唑啉酮桥键的扭曲将分子朝向锥形交叉点驱动，并且发生内部转化。然后，将在S-0状态下获得CIS或反式塑壳。咪唑啉酮 - 桥梁键周围的扭转在中性发色团的超快速光学激发中起着关键作用。苯酚桥键周围的扭转运动受到S-1状态的限制，而在S-0状态可能发生。预计该分子的异构化反应对于溶剂粘度不敏感，并且时间依赖的密度函数理论（MDFT）计算表明，从反式异构体的Franck-Condon区域到兴奋状态的快速激发态衰减最小几乎与溶剂极性无关。通过AIP发布发布。

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