光异构化
激发态
发色团
圆锥交点
绿色荧光蛋白
荧光
分子力学
分子物理学
化学物理
激发
化学
光化学
量子
异构化
分子动力学
物理
量子力学
生物化学
基因
催化作用
作者
Yun-Hua Zhu,Xinxin Liu,Fang Qiu,Xiang‐Yang Liu,Wei‐Hai Fang,Ganglong Cui
标识
DOI:10.1021/acs.jpclett.3c00165
摘要
Herein, we have employed a combined CASPT2//CASSCF approach within the quantum mechanics/molecular mechanics (QM/MM) framework to explore the early time photoisomerization of rsEGFP2 starting from its two OFF trans states, i.e., Trans1 and Trans2. The results show similar vertical excitation energies to the S1 state in their Franck–Condon regions. Considering the clockwise and counterclockwise rotations of the C11–C9 bond, four pairs of the S1 excited-state minima and low-lying S1/S0 conical intersections were optimized, based on which we determined four S1 photoisomerization paths that are essentially barrierless to the relevant S1/S0 conical intersections leading to efficient excited-state deactivation to the S0 state. Most importantly, our work first identified multiple photoisomerization and excited-state decay paths, which must be seriously considered in the future. This work not only sheds significant light on the primary trans–cis photoisomerization of rsEGFP2 but also aids in the understanding of the microscopic mechanism of GFP-like RSFPs and the design of novel GFP-like fluorescent proteins.
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