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Develpoment of Molecular Modeling System for Chemistry Education

Research Project

Project/Area Number 61880027
Research Category

Grant-in-Aid for Developmental Scientific Research

Allocation TypeSingle-year Grants
Research Field 科学教育(含教育工学)
Research InstitutionThe University of Tokyo

Principal Investigator

OGAWA Keiichiro (1987-1988)  The College of Arts & Sciences, The University of Tokyo, 教養学部, 助手 (50114426)

鈴木 弘 (1986)  東大, 教養部, 教授 (00012229)

Co-Investigator(Kenkyū-buntansha) SUZUKI Hiroshi  School of Medicine, Juntendo University, 医学部, 教授 (00012229)
TAKEUCHI Yoshito  The College of Arts & Sciences, The University of Tokyo, 教養学部, 教授 (80012384)
YOSHIMURA Shin  The College of Arts & Sciences, The University of Tokyo, 教養学部, 助手 (20182818)
小川 桂一郎  東京大学, 教養学部, 助手 (50114426)
Project Period (FY) 1986 – 1988
Project Status Completed (Fiscal Year 1988)
Budget Amount *help
¥21,200,000 (Direct Cost: ¥21,200,000)
Fiscal Year 1988: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1987: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 1986: ¥19,500,000 (Direct Cost: ¥19,500,000)
KeywordsComputer / Moelcular modeling / Molecular mechanics calculations / Molecular orbital calculations / X-ray crystallography / NMR / ネットワーク / 分子構造
Research Abstract

Moleculal modeling with computer is now one of the indispensable methods in sciences which deal with geometry of molecules. The purpose of our project is to develop a molecular modeling system for chemistry education in universities. Our basic concept is that the good education is based on the good research. The results established by the latest research should be reflected in the education.
Since molecular modeling system is made by the coupling of chemistry and computer science, both of which are en rapid progress, it must be as much flexible as possible to incouporate the results of both the fields. From this standpoint, we have developed the following system.
An enginering workstation with high resolution color bit map display (Digital Equipment, VAXstationII/GPX) is placed in the core of the system. UNIX is used as the operating system and X-window is used as the multi-window workstation software. Various peripherals such as personal computers, laser printer, plotter, and modems are connected with the workstation. The workstation is a site of a global area network JUNET, by which intemational electronic mail is available.
On this basic confguration, a molecular modeling system is developped. The following programs are now running: Molecular mechanics calculations (MM2/MMP2), molecular orbital calculations (AMPAC), X-ray crystallographic analysis (SHELX-76,SHELXS-86, and PATSEE), structure display (ORREP, DRAW, and DENSITY), NMR spectra analysis (DAVINS and DNMR5), molecular modeling (GRIMM and MOLDA4), and filter programs for the data conversion among these programs. Our system has also text formatter, which appreciably facilitates to make teaching materails and pudlication papers. Thus, an integrated system for education and research of chemistry has been developed.

Report

(3 results)
  • 1988 Annual Research Report   Final Research Report Summary
  • 1986 Annual Research Report
  • Research Products

    (21 results)

All Other

All Publications (21 results)

  • [Publications] Y.Takeuchi: J.Chem.Soc., Perkin Trans.2. 7-13 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K.Ogawa: J.Chem.Soc.,Perkin Trans.2. 39-43 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] S.Yoshimura: Chem.Pharm.Bull.36. 841-844 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K.Ogawa: Bull.Chem.Soc.Jpn.61. 939-943 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K.Ogawa: Acta Cryst.C44. 505-508 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K.Ogawa: J.Chem.Soc.,Perkin Trans.2. 2115-2118 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y.Takeuchi ed.: "Application of NMR Spectroscopy to Problems in Stereochemistry and Conformational Analysis. Methods in Stereochemiscal Analysis" VCH Publishers, Inc.,Deerfield Beach, Florida, 221 (1986)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y.Takeuchi ed.: "Proceedings of the 8th International Conference on Chemical" Blackwell Scientific Publications,Oxford, 200 (1986)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y. Takeuchi; M. Shimoda; K. Tanaka; S. Tomoda; K. Ogawa; H. uki: "Nuclear Magnetic Resonance Spectra of Organogermanium Compounds. Part 4. Nuclear Magnetic Resonance Spectra and Molecular Mechanics Calculations of Germacyclohexane, Methylgermacyclohexanes, and Dimethylgermacyclohexnaes." J. Chem. Soc., Perkin Trans. 2,. 7-13 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K. Ogawa; H. Suzuki; M. Futakami: "Electronic Absorption Spectra and Geometry of (E)-Stilbene and 'Stiff' Stilbenes" J. Chem. Soc., Perkin Trans. 2,. 39-43 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] S. Yoshimura; K. Ogawa; T. Tsuyuki; T. Takahashi; T. Honda.: "Yadanziolide D, A new C_<19>-Quassinoid Isolated from Brucea Javanica (L.)MERR" Chem. Phram. Bull.36. 841-844 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K. Ogawa; H. Suzuki; M. Futakami; S. Yoshimura; T. Sakurai; K. Kobayashi; A. Kira: "Crystal and Molecular Structure of (E)-1,1'-Bitetralinylidene" Bull. Chem. Soc. Jpn.61. 939-943 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] K. Ogawa; M. Futakami; H. Suzuki; A. Kira: "Electronic Absorption Spectra and Geometry of Anion Radicals generated from (E)-Stilbene and 'Stiff' Stilbenes" J. Chem. Soc., Perkin Trans. 2. 2115-2118 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y. Takeuchi;ed.: Proceedings of the 8th International Conference on Chemical Education. Blackwell Scientific Publications, Oxford, 1-200 (1986)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Y.Takeuchi: J.Chem.Soc.,Perkin Trans.2. 7-13 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] K.Ogawa: J.Chem.Soc.,Perkin Trans.2. 39-43 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] S.Yoshimura: Chem.Pharm.Bull.36. 841-844 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] K.Ogawa: Bull.Chem.Soc.Jpn.61. 939-943 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] K.Ogawa: Acta Cryst.C44. 505-508 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] K.Ogawa: J.Chem.Soc.,Perkin Trans.2. 2115-2118 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] 吉村伸,小川桂一郎: "X線結晶解析プログラムSHELXS利用の手引き" 東京大学大型計算機センター, 1-200 (1989)

    • Related Report
      1988 Annual Research Report

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Published: 1987-03-31   Modified: 2016-04-21  

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