Just for fun!
Gleevec® cancer drug developed through computational chemistry.
Gleevec was discovered by creating a computer model of a molecule that should react with a specific protein and help cure a specific type of leukemia.  Once the molecule was generated on the computer, it was then synthesized in lab and found to be a very effective drug.  This method of drug design is completely opposite of most drug designs where typically thousands of compounds are created in labs and then tested to find the most effective one…a very time-consuming and expensive process.


Joke
Heisenberg is out for a drive when he's stopped by a traffic cop. The cop says:

"Do you know how fast you were going?

Heisenberg replies: "No, but I know where I am".

Laughing face image taken from Microsoft Office Clip Art.

Computational Chemistry

Prelab Assignment:

Click here for Prelab worksheet: pdf or Word format

Experiment and Results:

Please do not print this lab! You do not need a printed copy. You will be modifying the Word document in class. In addition, changes may be made to the lab prior to your lab day.

Click here for Experiment/results: Word format (submit electronically to 105 Computational)

For Gaussian files, right-click on each filename and select Save Target As... or Save Link As...:

hexamethylenediamine: hexmediaminefreq.log

adipoyl chloride: adipclvib.log

nylon 6.6: nylonhfvib.log

Created By: Adilia James '07 and Sarah Coutlee '07
Maintained By: Nick Doe
Date Created: July 3, 2006
Last Modified: April 3, 2009
Expiration Date: July 3, 2007