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C571 Chemical Information Technology Exercise 4. Crystallography and Visualization

Updated: 30 October 2003


1. Locate the "demo" version of the ICSD (Inorganic Crystal Structure Database) at:

http://www.fiz-informationsdienste.de/en/DB/icsd/produkte.html

Download and look for several simple structures, e.g., copper sulfate, table salt, etc.

2. Locate the PDB and look up snake toxins whose structures have been determined by X-Ray crystallography. Save one or more of the .pdb files.

3. Download RasMol and use it to prepare figures of the snake toxins in a variety of formats (ball-and-stick, space filling, etc.).

For sources of Rasmol, see: http://www.indiana.edu/~cheminfo/ca_mvts.html

4. Use the ConQuest version of the Cambridge Structural Database and do a few of the exercises found at:

http://www.indiana.edu/~cheminfo/C472/CSD_exercises.html

HINT: The tutorials that are found under the "Help" drop-down menu of ConQuest correspond to the CSD exercises.

Notify Dr. Milosevich or Dr. Wiggins when you have completed this exercise, but no later than December 2.


Copyright 2001
Gary Wiggins