Abstract: MATH/CHEM/COMP 2002, Dubrovnik,
June 24-29, 2002
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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). |