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.

计算机分子建模现在是处理分子几何形状的科学中不可或缺的方法之一。我们项目的目的是开发用于大学化学教育的分子建模系统。我们的基本理念是良好的教育基于良好的研究。最新研究成果应在教育中得到体现。由于分子建模系统是由化学和计算机科学相结合而形成的，两者都在快速发展，因此它必须尽可能灵活地结合化学和计算机科学的成果。两个领域。从这个角度来看，我们开发了以下系统。具有高分辨率彩色位图显示的工程工作站（数字设备，VAXstationII/GPX）被放置在系统的核心。操作系统采用UNIX，多窗口工作站软件采用X-window。个人计算机、激光打印机、绘图仪和调制解调器等各种外围设备都与工作站连接。该工作站是全球局域网JUNET的一个站点，通过该网络可以发送国际电子邮件。在此基本配置上，开发了分子建模系统。现在正在运行以下程序：分子力学计算（MM2/MMP2）、分子轨道计算（AMPAC）、X射线晶体学分析（SHELX-76、SHELXS-86和PATSEE）、结构显示（ORREP、DRAW和DENSITY） ）、NMR 谱分析（DAVINS 和 DNMR5）、分子建模（GRIMM 和 MOLDA4）以及用于这些程序之间数据转换的过滤程序。我们的系统还具有文本格式化程序，这极大地方便了教材和论文的制作。因此，一个化学教育和研究的综合系统已经开发出来。

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；

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)

Shin Yoshimura、Keiichiro Okawa：“使用 X 射线晶体分析程序 SHELXS 的指南”，东京大学大型计算机中心，1-200 (1989)