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Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model
Zhuang, Xuhui1,2,3; Wang, Jun1,2,3; Lan, Zhenggang1,2,3
2013-12-19
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Volume117Issue:50Pages:15976-15986
Abstract  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.
; 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.
SubtypeArticle
Subject Area仿真与模拟
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/jp408799b
WOS KeywordCHROMOPHORE-BINDING DOMAIN ; SEMIEMPIRICAL METHODS ; NONADIABATIC DECAY ; RESONANCE RAMAN ; GROUND-STATE ; DYNAMICS ; DENSITY ; CPH1 ; BACTERIOPHYTOCHROME ; PHOTOACTIVATION
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000328920600007
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Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/1646
Collection蛋白质设计研究组
Affiliation1.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
Recommended Citation
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.
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