Develpoment of Molecular Modeling System for Chemistry Education

化学教学分子模拟系统的开发

• 批准号: 61880027
• 负责人: OGAWA Keiichiro
• 金额: $ 13.57万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Developmental Scientific Research
• 财政年份: 1986
• 资助国家: 日本
• 起止时间: 1986 至 1988
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-61880027/
• 关键词: Computer; Moelcular modeling; Molecular mechanics calculations; Molecular orbital calculations; X-ray crystallography; NMR; ネットワーク; 分子構造

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.

计算机分子模拟是分子几何研究中不可缺少的科学方法之一。本课题的目的是开发一个面向高校化学教学的分子模拟系统。我们的基本理念是，好的教育是建立在好的研究基础上的。最新的研究成果应该体现在教育中。由于分子模拟系统是化学和计算机科学的耦合，两者都在快速发展，所以必须尽可能地灵活地结合这两个领域的结果。从这个角度出发，我们开发了以下系统。在系统的核心部分放置了一台高分辨率彩色位图显示的工程工作站(Digital Equipment，VAXStation II/GPX)。操作系统采用Unix，多窗口工作站软件采用X-Window。各种外围设备，如个人计算机、激光打印机、绘图仪和调制解调器都与工作站相连。该工作站是全球局域网络Junet的一个站点，可以接收国际电子邮件。在此基础上，开发了一个分子模拟系统。目前正在运行的程序有：分子力学计算(MM2/MMP2)、分子轨道计算(AMPAC)、X射线结晶学分析(SHELX-76、SHELXS-86和PATSEE)、结构显示(ORREP、DRAW和Density)、核磁共振波谱分析(Davins和DNMR5)、分子模拟(Grimm和MOLDA4)以及用于这些程序之间数据转换的筛选程序。我们的系统还具有文本格式化功能，极大地方便了教材和宣传稿的制作。这样，就形成了一个完整的化学教学和研究体系。

项目成果

Y.Takeuchi ed.: "Proceedings of the 8th International Conference on Chemical" Blackwell Scientific Publications,Oxford, 200 (1986)

Y.Takeuchi 编辑：“第八届国际化学会议论文集”Blackwell Scientific Publications，牛津，200 (1986)

K.Ogawa: J.Chem.Soc.,Perkin Trans.2. 39-43 (1988)

小川：J.Chem.Soc.，Perkin Trans.2。

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)

K.小川；

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)

K.小川；

K.Ogawa: Acta Cryst.C44. 505-508 (1988)

小川：Acta Cryst.C44。