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学科主题: 物理化学
题名: Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion
作者: Zhao, Li1, 2;  Zhou, Pan-Wang1;  Li, Bin1;  Gao, Ai-Hua1, 2;  Han, Ke-Li1
通讯作者: 韩克利
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-12-21
DOI: 10.1063/1.4903241
卷: 141, 期:23, 页:235101
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
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
语种: 英语
WOS记录号: WOS:000346662700049
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143853
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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