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
文献类型：期刊论文
| 作者 | Zhao, Li1,2; Liu, Jian-Yong2; Zhou, Pan-Wang2 |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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