Presenter: Nicholas Labello
Location: John Crerar Library, Kathleen A. Zar Room
Date: March 7, 2013
Time: 1:00 – 3:00 PM
Register for this hands-on workshop:
Numerous tools exist to help chemists and biochemists work efficiently with molecular data. Cheminformatics libraries permit the automation of creating, optimizing, computing properties, and comparing small molecules, while structural bioinformatics tools provide means of analyzing protein structures and the output of molecular dynamics simulations. In this hands-on workshop you will develop Python scripts and programs that convert between chemical formats, perform geometry optimizations, and analyze molecular structure. This workshop is introductory; bring a laptop to participate in the hands-on session. Students that are new to computational chemistry research are particularly encouraged to attend.