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On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations
Zhao, Li1,2; Liu, Jian-Yong1; Zhou, Pan-Wang1
关键词Nonadiabatic Fluorescent Proteins Excited State Dynamics Simulation
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2017-11-05
DOI10.1016/j.saa.2017.06.005
186页:52-58
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Technology
类目[WOS]Spectroscopy
研究领域[WOS]Spectroscopy
关键词[WOS]SURFACE HOPPING METHOD ; ZHU-NAKAMURA THEORY ; AB-INITIO DYNAMICS ; CONICAL INTERSECTIONS ; PROTON-TRANSFER ; ELECTRONIC-STRUCTURE ; CRYSTAL-STRUCTURE ; SCHIFF-BASE ; GFP ; ULTRAFAST
英文摘要A detailed theoretical investigation based on the ab initio on-the-fly surface hopping dynamics simulations and potential energy surfaces calculations has been performed to unveil the mechanism of the photoinduced non adiabatic relaxation process of the isolated blue fluorescent protein (BFP) chromophore in gas phase. The data analysis presents that the dominant reaction coordinate of the BFP chromophore is driven by a rotation motion around the CC double bridging bond, which is in remarkable difference with a previous result which supports a Hula-Twist rotation pattern. Such behavior is consistent with the double bond rotation pattern of the GFP neutral chromophore. In addition, the dynamics simulations give an estimated decay time of 1.1 ps for the S-1 state, which is agrees well with the experimental values measured in proteins. The present work offers a straightforward understanding for the decay mechanism of the BFP chromophore and suggestions of the photochemical properties of analogous protein chromophores. We hope the current work would be helpful for further exploration of the BFP photochemical and photophysical properties in various environments, and can provide guidance and prediction for rational design of the fluorescent proteins catering for different demands. (C) 2017 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000411913400008
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/150059
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Stare Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Zhao, Li,Liu, Jian-Yong,Zhou, Pan-Wang. On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2017,186:52-58.
APA Zhao, Li,Liu, Jian-Yong,&Zhou, Pan-Wang.(2017).On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,186,52-58.
MLA Zhao, Li,et al."On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 186(2017):52-58.
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