Difference between revisions of "2016 DOCK tutorial with Beta Trypsin"
From Rizzo_Lab
Stonybrook (talk | contribs) (→I. Introduction) |
Stonybrook (talk | contribs) |
||
| Line 3: | Line 3: | ||
==I. Introduction== | ==I. Introduction== | ||
Yaping She & Omar Sanchez Reyes | Yaping She & Omar Sanchez Reyes | ||
| − | |||
| − | |||
===DOCK=== | ===DOCK=== | ||
| Line 17: | Line 15: | ||
==II. Preparing the Receptor and Ligand== | ==II. Preparing the Receptor and Ligand== | ||
Beilei Jiang | Beilei Jiang | ||
| − | |||
| − | |||
| − | |||
==III. Generating Receptor Surface and Spheres== | ==III. Generating Receptor Surface and Spheres== | ||
Lauren Prentis | Lauren Prentis | ||
| − | |||
| − | |||
| − | |||
=== Generating the Receptor Surface === | === Generating the Receptor Surface === | ||
| Line 35: | Line 27: | ||
==IV. Generating Box and Grid== | ==IV. Generating Box and Grid== | ||
Monaf Awwa | Monaf Awwa | ||
| − | |||
| − | |||
| − | |||
=== Box Generation=== | === Box Generation=== | ||
| Line 47: | Line 36: | ||
==V. Docking a Single Molecule for Pose Reproduction== | ==V. Docking a Single Molecule for Pose Reproduction== | ||
Agatha Lyczek & Haoyue Giuo | Agatha Lyczek & Haoyue Giuo | ||
| − | |||
| − | |||
===Minimization=== | ===Minimization=== | ||
Revision as of 14:30, 9 March 2016
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
Yaping She & Omar Sanchez Reyes
DOCK
Beta Trypsin
Organizing Directories
II. Preparing the Receptor and Ligand
Beilei Jiang
III. Generating Receptor Surface and Spheres
Lauren Prentis
Generating the Receptor Surface
Placing Spheres
IV. Generating Box and Grid
Monaf Awwa
Box Generation
Grid computing
V. Docking a Single Molecule for Pose Reproduction
Agatha Lyczek & Haoyue Giuo
Minimization
Rigid docking
Flexible Docking
VI. Virtual Screening
Katie Maffucci
