2016 DOCK tutorial with Beta Trypsin
From Rizzo_Lab
Revision as of 16:31, 25 January 2016 by Stonybrook (talk | contribs)
For additional Rizzo Lab tutorials see DOCK Tutorials. Use this link Wiki Formatting as a reference for editing the wiki. This tutorial was developed collaboratively by the AMS 536 class of 2014, using DOCK v6.6.
Contents
I. Introduction
DOCK
Thrombin
Organizing Directories
II. Preparing the Receptor and Ligand
III. Generating Receptor Surface and Spheres
Generating the Receptor Surface
Placing Spheres
IV. Generating Box and Grid
Box Generation
Grid computing
V. Docking a Single Molecule for Pose Reproduction
Minimizations
Rigid docking
Flexible Docking
VI. Virtual Screening
Small Scale Virtual Screen
Large Scale Virtual Screen
