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Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of Förster theory

Authors

  • Yanliang Ren,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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    • These authors contributed equally to this work.

  • Bo Chi,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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    • These authors contributed equally to this work.

  • Osama Melhem,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Ke Wei,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Lingling Feng,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Yongjian Li,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Xinya Han,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Ding Li,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Ying Zhang,

    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
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  • Jian Wan,

    Corresponding author
    1. Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China
    • Jian Wan, Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China

      Xin Xu, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education (MOE) Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, People's Republic of China

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    • Fax: +86-27-67862022

  • Xin Xu,

    Corresponding author
    1. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education (MOE) Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, People's Republic of China
    • Jian Wan, Key Laboratory of Pesticide and Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China

      Xin Xu, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education (MOE) Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, People's Republic of China

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  • Minghui Yang

    1. Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, People's Republic of China
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Abstract

In the present study, the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria C-phycocyanin (C-PC) were investigated in term of the Förster theory. The corresponding excited states and transition dipole moments of phycocyanobilins (PCBs) located into C-PC were examined by model chemistry in gas phase at time-dependent density functional theory (TDDFT), configuration interaction-singles (CIS), and Zerner's intermediate neglect of differential overlap (ZINDO) levels, respectively. Then, the long-range pigment-protein interactions were approximately taken into account by using polarizable continuum model (PCM) at TDDFT level to estimate the influence of protein environment on the preceding calculated physical quantities. The influence of the short-range interaction caused by aspartate residue nearby PCBs was examined as well. Only when the protonation of PCBs and its long- and short-range interactions were properly taken into account, the calculated energy transfer rates (1/K) in the framework of Förster model at TDDFT/B3LYP/6-31+G* level were in good agreement with the experimental results of C-PC monomer and trimer. Furthermore, the present calculated results suggested that the energy transfer pathway in C-PC monomer is predominant from β-155 to β-84 (1/K = 13.4 ps), however, from α-84 of one monomer to β-84 (1/K = 0.3–0.4 ps) in a neighbor monomer in C-PC trimer. In C-PC hexamer, an additional energy flow was predicted to be from β-155 (or α-84) in top trimer to adjacent β-155 (or α-84) (1/K = 0.5–2.7 ps) in bottom trimer. © 2013 Wiley Periodicals, Inc.

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