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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
KeywordNonadiabatic Fluorescent Proteins Excited State Dynamics Simulation
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2017-11-05
DOI10.1016/j.saa.2017.06.005
Volume186Pages:52-58
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordSURFACE HOPPING METHOD ; ZHU-NAKAMURA THEORY ; AB-INITIO DYNAMICS ; CONICAL INTERSECTIONS ; PROTON-TRANSFER ; ELECTRONIC-STRUCTURE ; CRYSTAL-STRUCTURE ; SCHIFF-BASE ; GFP ; ULTRAFAST
AbstractA 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.
Language英语
WOS IDWOS:000411913400008
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150059
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
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.
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