Lab 1

Docking

David Sept

Washington University in St. Louis
Department of Biomedical Engineering
Center for Computational Biology

Nathan Baker

Washington University in St. Louis
Department of Biochemistry and Molecular Biophysics
Center for Computational Biology

Table of Contents
Introduction
Preparing the macromolecule
Preparing benzamide as a rigid ligand
Calculating grid maps
Perform the docking calculation
Flexible docking
Comparing trypsin inhibitors
Other resources