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Theoretical studies on the influence of molecular interactions on the mechanism of electron transfer in photosynthetic reaction center of Rps. viridis
Xu, H; Zhang, RB; Qu, ZW; Zhang, XK; Zhang, QY
2002-12-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume45Issue:6Pages:570-585
AbstractBased on the QM/MM optimized X-ray crystal structure of the photosynthetic reaction center (PRC) of purple bacteria Rhodopseudomonas (Rps.) viddis, quantum chemistry density functional method (DIFT, B3LYP/6-31 G) has been performed to study the interactions between the pigment molecules and either the surrounded amino acid residues or water molecules that are either axially coordinated or hydrogen bonded with the pigment molecules, leading to an explanation of the mechanism of the primary electron-transfer (ET) reactions in the PRC. Results show that the axial coordination of amino acid residues greatly raises the E-LUMO of pigment molecules and it is important for the possibility of ET to take place. Different hydrogen bonds between amino acid residues, water molecules and pigment molecules decrease the E-LUMO of the pigment molecules to different extents. It is crucial for the ET taking place from excited P along L branch and sustains that the ET is a one-step reaction without through accessory bacteriochlorophyll (ABChIb). It is insufficient to treat the whole protein surrounding as a homogeneous dielectric medium.
KeywordBacteria Photosynthetic Reaction Center Electron Transfer Pigment Molecule Interaction Between Pigment Molecules And Neighboring Amino Acid Residue Dft
Indexed BySCI
Language英语
WOS IDWOS:000179596500002
PublisherSCIENCE CHINA PRESS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78590
Collection中国科学院化学研究所
Corresponding AuthorZhang, QY
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Xu, H,Zhang, RB,Qu, ZW,et al. Theoretical studies on the influence of molecular interactions on the mechanism of electron transfer in photosynthetic reaction center of Rps. viridis[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2002,45(6):570-585.
APA Xu, H,Zhang, RB,Qu, ZW,Zhang, XK,&Zhang, QY.(2002).Theoretical studies on the influence of molecular interactions on the mechanism of electron transfer in photosynthetic reaction center of Rps. viridis.SCIENCE IN CHINA SERIES B-CHEMISTRY,45(6),570-585.
MLA Xu, H,et al."Theoretical studies on the influence of molecular interactions on the mechanism of electron transfer in photosynthetic reaction center of Rps. viridis".SCIENCE IN CHINA SERIES B-CHEMISTRY 45.6(2002):570-585.
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