Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion

	Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion
	Zhao, Li 1,2; Zhou, Pan-Wang 1; Li, Bin 1; Gao, Ai-Hua 1,2; Han, Ke-Li 1
刊名	journal of chemical physics
	2014-12-21
卷号	141 期号:23 页码:235101
通讯作者	韩克利
英文摘要	on-the-fly ab initio molecular dynamics calculations have been performed to investigate the relaxation mechanism of green fluorescent protein chromophore anion under vacuum. the casscf surface hopping simulation method based on zhu-nakamura theory is applied to present the real-time conformational changes of the target molecule. the static calculations and dynamics simulation results suggest that not only the twisting motion around bridging bonds between imidazolinone and phenoxy groups but the strength mode of c=o and pyramidalization character of bridging atom are major factors on the ultrafast fluorescence quenching process of the isolated chromophore anion. the abovementioned factors bring the molecule to the vicinity of conical intersections on its potential energy surface and to finish the internal conversion process. a hula-like twisting pattern is displayed during the relaxation process and the entire decay process disfavors a photo-switching pattern which corresponds to cis-trans photoisomerization. (c) 2014 aip publishing llc.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	interaction wave-functions ; cis-trans isomerization ; excited-state dynamics ; surface hopping method ; zhu-nakamura theory ; ab-initio dynamics ; gfp-chromophore ; conical intersections ; electronic excitations ; internal-conversion
收录类别	SCI
语种	英语
WOS记录号	WOS:000346662700049
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/143853]
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Li,Zhou, Pan-Wang,Li, Bin,et al. Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion[J]. journal of chemical physics,2014,141(23):235101.
APA	Zhao, Li,Zhou, Pan-Wang,Li, Bin,Gao, Ai-Hua,&Han, Ke-Li.(2014).Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion.journal of chemical physics,141(23),235101.
MLA	Zhao, Li,et al."Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion".journal of chemical physics 141.23(2014):235101.