The Computational Chemistry Activity
Welcome to information page for the computational chemistry activity designed by the Gallagher group! Here you can find instructions on how to utilize several programs for teaching High School age students about computational chemistry. Below you will find instructional information, all necessary files for completing the activity, and additional resources on exploring computational chemistry.
The Activity
In doing this activity you will learn about types of chemical bonds, molecular geometry, acid base chemistry, and thermochemistry on the computer. At the end of this activity, you will be proficient in building molecules on the computer, calculating complex properties of said molecules, and creating graphics using free computational chemistry programs. Download the activity instructions below.
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You may download pdb files of each of the molecules used in this activity in button below. Once you have download this folder, just left click to unzip all the files! To download individual files scroll down.
Additional Resources for Exploring Computational Chemistry
Python for Biologists
This is a website and series of materials created by Dr. Martin Jones for learning Python with an emphasis on its utility for Biology.
Code Academy
Code Academy is a website with free classes to self teach programming with guidance. This is where most self taught programmers learn different languages today.
Click on the following buttons to download individual pdb files for each molecule.
Sugars
Small Molecules
Strong Acids
Weak Acids
Strong Bases
Weak Bases
Citations
Avogadro: an open-source molecular builder and visualization tool. Version 1.2.0. http://avogadro.cc/
Marcus D Hanwell, Donald E Curtis, David C Lonie, Tim Vandermeersch, Eva Zurek and Geoffrey R Hutchison; “Avogadro: An advanced semantic chemical editor, visualization, and analysis platform” Journal of Cheminformatics 2012, 4:17.
Marvin 18.27.0, 2018 ChemAxon (http://www.chemaxon.com)