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Electronic structure of the active site with two configurations of azurin

Authors

  • Ayumu Sugiyama,

    Corresponding author
    1. Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
    • Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
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  • Kimikazu Sugimori,

    1. Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
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  • Tomofumi Shuku,

    1. Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
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  • Taichi Nakamura,

    1. Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
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  • Hiroaki Saito,

    1. Department of Social Works, Faculty of Social Work, Kinjo University, Hakusan, Ishikawa 924-8511, Japan
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  • Hidemi Nagao,

    1. Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
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  • Hiroyuki Kawabe,

    1. Department of Social Works, Faculty of Social Work, Kinjo University, Hakusan, Ishikawa 924-8511, Japan
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  • Kiyoshi Nishikawa

    1. Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
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Abstract

We present two cluster models of the active site of azurin. These models are determined by two stable configurations during our molecular dynamics (MD) simulation. In MD simulation, we find two stable configurations connected by the “jump motion” of Met121. One configuration is similar to the crystal structure by X-ray analysis, and the other is not the same. We perform density functional calculations for these two models and investigate physical properties such as total energy, singly occupied molecular orbital (SOMO), and spin density for each model. We find the difference in the shape of SOMO each other. We also estimate the reduction potential for each model and discuss the reduction potential and solvent effect of each model in relation to the electron transfer, which is one of the functionality of azurin. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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