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

	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, Li 1,2; Liu, Jian-Yong 2; Zhou, Pan-Wang 2
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2017-11-05
卷号	186 页码:52-58
关键词	Nonadiabatic Fluorescent proteins Excited state Dynamics simulation
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000411913400008
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/150159]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Stare Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	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.