1989 Fiscal Year Final Research Report Summary
Investigations on electronic processes of biomolecular elements by Computational Chemistry
| Project/Area Number |
63300014
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| Research Category |
Grant-in-Aid for Co-operative Research (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
広領域
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| Research Institution | Kyushu Institute of Technology (1989)
Okazaki National Research Institutes (1988) |
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Principal Investigator |
KASHIWAGI Hiroshi Kyushu Institute of Technology, Faculty of Computer Science and Systems Engineering, Professor, 情報工学部, 教授 (10000853)
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| Co-Investigator(Kenkyū-buntansha) |
KAKITANI Toshiaki Nagoya University, Faculty of Science, Associate Professor, 理学部, 助教授 (90027350)
HATANO Masahiro Tohoku University, Chemical Research Institute of Non-Aqueous Solutions, Profess, 非水溶液化学研究所, 教授 (50006293)
IMAMURA Akira Hiroshima University, Faculty of Science, Professor, 理学部, 教授 (70076991)
NISHIMOTO Kichisuke Osaka City University, Faculty of Science, Professor, 理学部, 教授 (20046949)
OHNO Kimio Hokkaido University, Faculty of science, Professor, 理学部, 教授 (40000731)
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| Project Period (FY) |
1988 – 1989
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| Keywords | Biomolecular element / Hemoprotein / Photosynthesis protein / Flavin enzyme / Molecular orbital calculation / Molecular dynamics calculation / Flash spectroscopy / Resonance Raman spectroscopy |
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| Research Abstract |
In this Co-operative Research,frontier researchers with different methods have gathered under the new keyword "biomolecular element". They made earnest discussions with no limitation of time in four symposia. Brilliant research products have been obtained. Some typical products will be presented within a short page.
SCF program: AMOS,MCSCF program: JASON,molecular graphics program: KORIN,etc.which are large-scale programs with about a hundred thousands steps have been completed. In order to elucidate the mechanism of the charge separation in photosynthetic proteins,for the first time in the world, we performed an ab initio MO calculation on chlorophyll dimer by the AMOS program. The electronic structure of heme-oxygen complexes was revealed by JASON and excitation energies of porphyrin ring was exactly calculated by the Cl method for the first time in the world.
We proposed a calculation method for polymer's wavefunctions by using uniform localized orbitals and a many-body theory with a state description-by resonance among mass interaction structures. Phospholipid LB films which are models of artificial neurons were made and their rhythmic phenomena were analyzed by numerical simulations. A model for ion selection in ion channels was proposed to elucidate the control of ion transmission.
A method of numerical simulation for electrostatic field and induced electricity and a method of molecular force field with dihedral angles were developed and coded to understand the electric characteristic and mechanical movement of proteins,respectively. Control factors for electron transfer speed between pigments in solvent were revealed by the Monte-Carlo simulation. In order to estimate water effects to proteinti the time scale and space scale of water fluctuation were examined by molecular dynamics calculations and its factors were investigated.
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[Publications] S.Shinkai, A.Kawase, T.Yamaguchi, O.Manabe, Y.Wada, F.Yonede, Y.Ohta, and K.Nishimoto: "Coenzyme, Models 47. Synthesis and Reactivity of Novel Flavinophanes and 5-Deazaflavinophanes: Correlation between Flavine Reactivity and Ring Strain" J.Am.Chem.Soc., 111, 4928-4935, 1989.
Description
「研究成果報告書概要(欧文)」より
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[Publications] H.Sotokawa, T.Shimizu, H.Furuya, Abu Jafar Md.Sadeque, M.Hatano, Y.Ohba, M.Iwaizumi, Y.Fujii-Kuriyama: "Electron Spin Resonance Studies of Wild-Type and Mutant Cytochrome p-450d:Effects of Mutations at Proximal, Aromatic and Distal Sites on g Values" Biochim.Biophys.Acta., 1037, 122-128, 1990.
Description
「研究成果報告書概要(欧文)」より
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