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A Study on the Reaction Mechanism of Through Bond Electron Transfer in Proteins by the Elongation Method

Research Project

Project/Area Number 08454183
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionHIROSHIMA UNIVERSITY

Principal Investigator

IMAMURA Akira  Faculty of Science, HIROSHIMA UNIVERSITY Professor, 理学部, 教授 (70076991)

Co-Investigator(Kenkyū-buntansha) AOKI Yuriko  Faculty of Science, HIROSHIMA UNIVERSITY Associate Professor, 理学部, 助教授 (10211690)
Project Period (FY) 1996 – 1997
Project Status Completed (Fiscal Year 1997)
Budget Amount *help
¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1997: ¥1,200,000 (Direct Cost: ¥1,200,000)
KeywordsElongation Method / Proteins / Through Bond / Electron Transfer / Molecular Orbital Method / MOPAC / Stratified Structure / Local Density of States / Ab initio法 / 共有結合系高分子 / ポリエチレン / 電子移動経路 / Gaussianプログラム / オリゴペプチド
Research Abstract

For the analysis of the mechanism of electron transfer in proteins, the elongation program package was extended to be able to calculate the local state density. This program was applied to oligopeptides with 10-30 amino acid residues. The local state densities in the vicinity of HOMO and LUMO were obtained. It is found that the local state densities were found to be strongly dependent upon the amino acid sequences as well as the three-dimensional structures. Thus, by calculating the local state density, the through bond interaction in proteins was found to be predicted.
Next, the elongation method was extended to calculate the electronic structures of the three-dimensional proteins. That is, first of all, the electronic structure of the oligopeptides is calculated, followed by the combinations of the electronic structures of two oligopeptides. The electronic structures of three dimensional structures were thus found to be able to synthesize theoretically with hieratical structures.

Report

(3 results)
  • 1997 Annual Research Report   Final Research Report Summary
  • 1996 Annual Research Report
  • Research Products

    (24 results)

All Other

All Publications (24 results)

  • [Publications] Youji Kurihara: "Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained" J.Chem.Phys.,. 107・9. 3569-3575 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Akira Imamura: "An elongation method to calculate the electronic structure of non-periodical and periodical polymers" Advances in Colloid and Interface Science. 71-72. 147-164 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Masaki Mitani: "Geometry Optimization of Polymers by the Elongation Method" International Journal of Quantum Chemistry. 64・3. 301-320 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Yuriko Aoki: "Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge Transfer Complexes" International Journal of Quantum Chemistry. 64・3. 325-336 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Akira Imamura: "Model calculations of the intrinsic reaction coordinate for the ion permeation of sodium channels" Progress in Cell Research. 6. 253-259 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Kazuyoshi Ueda: "Ionic Polarization of Carrageenans with Different Charge Densities as Studied by Electric Birefiringence Measurements" The Journal of Physical Chemistry. 101・19. 3653-3664 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Youji Kurihara: "Calculations of the excitation nergies of all-trans and 11,1s-dicis retinals using localized molecular orbitals obtained by the elongation method" J.Chem.Phys.107-9. 3569-3575 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Akira Imamura: "An elongation method to calculate the electronic structure of non-periodical and periodical polymers" Advances in Colloid and Interface Science. 71-72. 147-164 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Masaki Mitani: "Geometry Optimization of Polymers by the Elongation Method" International Journal Quantum Chemistry. 64-3. 301-323 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Yuriko Aoki: "Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge Transfer Complexes" International Journal of Quantum Chemistry. 64-3. 325-336 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Akira Imamura: "Model calculations of the intrinsic reaction coordinate for the ion permeation of sodium channels" Progress in Cell Research. 6. 253-259 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Kazuyoshi Ueda: "Ionic Polarization of Carrageenans with Different Charge Densities as Studies by Electric Birefringence Measurements" The Journal of Physical Chemistry. 101-19. 3653-3664 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] Youji Kurihara: "Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained" J.Chem.Phys.107・9. 3569-3575 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Akira Imamura: "An elongation method to calculate the electronic structure of non-periodical and periodical polymers" Advances in Colloid and Interface Science. 71-72. 147-164 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Masaki Mitani: "Geometry Optimization of Polymers by the Elongation Method" International Journal of Quantum Chemistry. 64・3. 301-323 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Yuriko Aoki: "Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge- Transfer Complexes" International Journal of Quantum Chemistry. 64・3. 325-336 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Akira Imamura: "Model calculations of the intrinsic reaction coordinate for the ion permeation of sodium channels" Progress in Cell Research. 6. 253-259 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] Kazuyoshi Ueda: "Ionic Polarization of Carrageenans with Different Charge Densities as Studied by Electric Birefringence Measurements" The Journal of Physical Chemistry. 101・19. 3653-3664 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] A. Imamura 外: "Molecular Orbital Study on the Ferroelectricity of Odd Nylons" Mol. Cryst. Lig. Cryst.,. 278. 99-109 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] Y. Kohno, A. Imamura外: "Molecular Dynamics Simulations of Initital Decomposition Process on the Unique N-N Bond in Nitramines in the Crystalline State" J. Phys. Chem.,. 100・12. 4701-4712 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] Y. Kawabata, A. Imamura外: "Charge-Transfer Complexation in an Aqueous Polyelectrolyte Solution. III. Complexation between Pyrenesulfonate or An thracenesulfonate and Anthraguinonesul fonate Ions." Bull. Chem. Soc. Jpn.,. 69・9. 2453-2459 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M. Mitani, A. Imamura外: "Geometry Optimization of Polymers by the Elogation Method" Int. J. Quantum Chem.,. (印刷中).

    • Related Report
      1996 Annual Research Report
  • [Publications] Y. Aoki, A. Imamura 外: "Molecular orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Cryetals of Charge Transfer Complexes" Int. J. Quantum chem.,. (印刷中).

    • Related Report
      1996 Annual Research Report
  • [Publications] Y. Kawabata, A. Imamura 外: "Effects of Acceptor structure on charge-Transfer Complexation in Aqueoys Polyelectrelgte Solution" Polymer J.,. (印刷中).

    • Related Report
      1996 Annual Research Report

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Published: 1997-04-01   Modified: 2016-04-21  

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