Electronic Structures of Polyglycine and Active Sites of Cytochrome c Oxidase(Cross-disciplinary Physics and Related Areas of Science and Technology)

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概要

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• We report total-energy electronic-structure calculations based on the density functional theory performed for two important proteins, polyglycine with infinite length and cytochrome c oxidase. We have found that the both proteins are semiconductors with the high-lying occupied states and the low-lying unoccupied states having the characters of the non-bonding of O and the antibonding π of O, C, N orbitals, respectively. We have also found a peculiar electron state that has a free-electron-like spacial distribution in the internal space of the proteins (Nearly Free Electron state). It is found that the exchange-correlation potential as well as the electrostatic environment caused by hydrogen renders the Nearly Free Electron state appearing near the Fermi-level (or the fundamental energy gap), suggesting its possible important role in electronic processes in the proteins. We have also found that the spacial distribution of the lowest unoccupied state of cytochrome c oxidase is different between the oxidized and the reduced forms. Relations between atomic and electronic structures in cytochrome c oxidase are clarified.

• 社団法人日本物理学会の論文
• 2004-11-15

著者

• SHIRAISHI Kenji

  Institute of Physics, University of Tsukuba

• Shiraishi K

  Graduate School Of Pure And Applied Physics University Of Tsukuba

• Oshiyama A

  Graduate School Of Pure And Applied Physics University Of Tsukuba:center For Computational Science U

• Oshiyama Atsushi

  Institute Of Physics University Of Tsukuba

• Kamiya Katsumasa

  Center For Computational Science University Of Tsukuba

• Kamiya Katsumasa

  Institute For Picobiology Graduate School Of Life Science Univ Of Hyogo

• Shiraishi Kenji

  Institute Of Physics University Of Tsukuba

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