Sunday, July 19, 2009

Building a complicated molecule and finding the lowest energy conformer

Henry Rzepa made an interesting post on rationalizing the difference in half lives of amide hydrolysis in closely related molecules using molecular mechanics. Why not try it for yourself using Avogadro?

The screencast shows you how to build the molecules (using the autoopt tool) and features the automated conformational search option in Avogadro. Enjoy!

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