Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002
WEB-Based Computing for Online Learning Chemistry
Horst Bögel, Gerd Müller, Robert Spiske, and Thurid Moenke
Institute of Organic Chemistry, Martin-Luther-University of Halle, D-06120 Halle, Germany
The Internet opens possibilities for computer-communication (e-mails, video-conferences), resource-sharing and worldwide search for data and information on web hosts and online databases. Web-based learning is not only presentation of content but also user-specific navigation and inspection of pictures, animations and VRMLs; these New Media contribute to a more efficient way of learning and has a lot advantages1 over traditional textbooks.
In Chemistry, Molecular Modeling, Drug Design and in Bio-Sciences
· the 3D-spacial structure of molecules,
· their electronic structure,
· the Molecular Orbitals and derived quantities,
· like the Molecular Electrostatic Potential (MEP) and MLP
are important quantities for understand properties and biological activities by graphical visualization.
The Chime-Plugin (from MDL) enables the browser for that visualization; we report a menu-driven visualization tool to access 3D data files (*.pbd, *.mol etc.) from the Internet or local files.
In order to generate new structures we have developed a JAVA molecule editor for creating 3D-structures from 2D-sketch, running quantum mechanical calculations in the network (MOPAC, GAUSSIAN98) and visualizing the calculated Molecular Orbitals (at the moment only from semi-empirical MOPAC outputs).
These tools enable for “Learning by Doing” and to replace the traditional way of memorizing facts by possibilities for “Discovering the World of Molecules”.
These models, methods and visualizations are able to bridge those fundamental processes of education and research successfully. “Simulation” becomes a well-accepted method for generating data and information in addition to the traditional categories of Theory and Practice.
1 BMBF-Projekt “Vernetztes Studium Chemie” (1999 – 2004).