| Theoretical studies on the influence of molecular interactions on the mechanism of electron transfer in photosynthetic reaction center of Rps.viridis |
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| 作者姓名： | 徐红 张汝波 屈正旺 张兴康 张启元 |
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| 作者单位： | XU Hong ZHANG Rubo QU ZhengwangZHANG Xingkang & ZHANG QiyuanState Key Laboratory for Structural Chemistry of Unstable and Stable Species，Center of Molecular Science，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China(Grant No.39890390)，the
State Key Basic Research，Development Plan(Grant No.G1998010100). |
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| 摘 要： | Based on the QM/MM optimized X-ray crystal structure of the photosynthetic reaction center (PRC) of purple bacteria Rhodopseudomonas (Rps.) viridis, quantum chemistry density functional method (DFT, B3LYP/6-31G) 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 ELUMO 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 ELUMO 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 bacterioc
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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 |
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| XU Hong ZHANG Rubo QU ZhengwangZHANG Xingkang & ZHANG QiyuanState Key Laboratory for Structural Chemistry of Unstable and Stable Species,Center of Molecular Science.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(Chemistry),2002,45(6):570-585. |
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| Authors: | XU Hong ZHANG Rubo QU ZhengwangZHANG Xingkang & ZHANG QiyuanState Key Laboratory for Structural Chemistry of Unstable and Stable Species Center of Molecular Science |
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| Institution: | State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Center of Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China |
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| Abstract: | Based on the QM/MM optimized X-ray crystal structure of the photosynthetic reaction center (PRC) of purple bacteria Rhodopseudomonas (Rps.) viridis, quantum chemistry density functional method (DFT, B3LYP/6-31G) 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 ELUMO 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 ELUMO 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 (ABChl b). It is insufficient to treat the whole protein surrounding as a homogeneous dielectric medium. |
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| Keywords: | bacteria photosynthetic reaction center electron transfer pigment molecule interaction between pigment molecules and neighboring amino acid residue DFT |
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