2025 DOCK tutorial 1 with PDBID 1O86
From Rizzo_Lab
Revision as of 16:45, 17 February 2025 by Stonybrook (talk | contribs) (Created page with "== DOCK Tutorial using PDB 1O86 == [intro text] === 000: Foundations === === 001: Structure Prep === === 002: Spheres === === 003: Grid/box === showbox, grid generation,...")
Contents
DOCK Tutorial using PDB 1O86
[intro text]
000: Foundations
001: Structure Prep
002: Spheres
003: Grid/box
showbox, grid generation, visualization in Chimera
004: Minimization
Explanation of .in file for minimization and process (Chimera visuals after)
005: Rigid Docking
Explanation of .in file for rigid docking and process (Chimera visuals after)
006: Flexible Docking
Explanation of .in for flex docking (Chimera visuals after)
007: Footprint Scoring
Explanation of .in for FPS, use of Python script to generate graph
008: 5k Virtual Screen
Slurm and queue etiquette, VS .in explanation and queue submission, ViewDock in Chimera
