Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model

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	Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model
	Zhuang, Xuhui 1,2,3; Wang, Jun 1,2,3; Lan, Zhenggang 1,2,3
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2013-12-19
卷号	117 期号:50 页码:15976-15986
中文摘要	ABSTRACT: The photoinduced processes of phytochromes have received great research interest for their important biological functions. Phytochromobilin (PΦB), one of the most important phytochrome chromophores, was selected as the prototype to study its photoinduced isomerization. The nonadiabatic dynamics of PΦB from the Pr configuration in the gas phase was investigated by the surface hopping method at the OM2/MRCI level. In the excited state, isolated PΦB does not display the rotation of the two terminal five-membered rings (ring A and ring D), which is assumed to govern the Pr → Pfr process in the protein. Instead, two S1/S0 conical intersection seams (CI01α and CI01β) characterized by the rotation of the two central rings (ring B and ring C) were proven to play essential roles for the photoisomerization of PΦB in the gas phase. These two conical intersections (CI01α and CI01β) are accessible by the twisting motions of the C9−C10 and C10−C11 bonds, respectively. The CI01α and CI01β seams, instead of their minimum-energy points, are responsible for the nonadiabatic dynamics. For both channels, the trajectories may propagate forward to the isomerization products or backward to the original Pr configuration after the S1 → S0 hops.
英文摘要	The photoinduced processes of phytochromes have received great research interest for their important biological functions. Phytochromobilin (P Phi B), one of the most important phytochrome chromophores, was selected as the prototype to study its photoinduced isomerization. The nonadiabatic dynamics of P Phi B from the Pr configuration in the gas phase was investigated by the surface hopping method at the OM2/MRCI level. In the excited state, isolated P Phi B does not display the rotation of the two terminal five-membered rings (ring A and ring D), which is assumed to govern the Pr -> Pfr process in the protein. Instead, two S-1/S-0 conical intersection seams (CI01 alpha and CI01 beta) characterized by the rotation of the two central rings (ring B and ring C) were proven to play essential roles for the photoisomerization of P Phi B in the gas phase. These two conical intersections (CI01 alpha and CI01 beta) are accessible by the twisting motions of the C9-C10 and C10-C11 bonds, respectively. The CI01 alpha, and CI01 beta seams, instead of their minimum-energy points, are responsible for the nonadiabatic dynamics. For both channels, the trajectories may propagate forward to the isomerization products or backward to the original Pr configuration after the Si -> So hops.
学科主题	仿真与模拟
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	CHROMOPHORE-BINDING DOMAIN ; SEMIEMPIRICAL METHODS ; NONADIABATIC DECAY ; RESONANCE RAMAN ; GROUND-STATE ; DYNAMICS ; DENSITY ; CPH1 ; BACTERIOPHYTOCHROME ; PHOTOACTIVATION
收录类别	SCI
语种	英语
WOS记录号	WOS:000328920600007
公开日期	2014-03-21
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn:8080/handle/337004/1646]
专题	青岛生物能源与过程研究所_仿真模拟团队
作者单位	1.Chinese Acad Sci, Key Lab Biobased Mat, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Zhuang, Xuhui,Wang, Jun,Lan, Zhenggang. Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(50):15976-15986.
APA	Zhuang, Xuhui,Wang, Jun,&Lan, Zhenggang.(2013).Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model.JOURNAL OF PHYSICAL CHEMISTRY B,117(50),15976-15986.
MLA	Zhuang, Xuhui,et al."Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model".JOURNAL OF PHYSICAL CHEMISTRY B 117.50(2013):15976-15986.