AutoDock Tutorial

07.01.2013 • Views

Share Embed Flag

AutoDock Tutorial

AutoDock Tutorial

DOWNLOAD ePAPER

bch.cuhk.edu.hk

Create successful ePaper yourself

Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.

START NOW

Electrostatics and Hydrogen Bonds<br />

ΔG binding = ΔG vdW + ΔG elec + ΔG hbond + ΔG desolv + ΔG tors<br />

12/08/11 Using <strong>AutoDock</strong> 4 with ADT 7

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21

AutoDock Virtual Screening: Raccoon & Fox Tools

AutoDock Virtual Screening: Relaxed Complex scheme

Using AutoLigand with AutoDockTools: A Tutorial

Study Scheme 2011-12

Allen MD A13 An YJ A24 Arnold E S11 Au SWN S21, A11, A12, A24 ...

Dispersion/Repulsion ΔG binding = ΔG vdW + ΔG elec + ΔG hbond + ΔG desolv + ΔG tors 12/08/11 Using <strong>AutoDock</strong> 4 with ADT 6

Electrostatics and Hydrogen Bonds ΔG binding = ΔG vdW + ΔG elec + ΔG hbond + ΔG desolv + ΔG tors 12/08/11 Using <strong>AutoDock</strong> 4 with ADT 7

Page 1 and 2: Using AutoDock 4 and AutoDock Vina
Page 3 and 4: Key aspects of docking… � Scori
Page 5: Scoring Functions ΔG binding = ΔG
Page 9 and 10: Torsional Entropy ΔG binding = ΔG
Page 11 and 12: AutoDock Vina Scoring Function Comb
Page 13 and 14: H-bond Grid Map Cytosine Guanine Hu
Page 15 and 16: Systematic � Exhaustive, determin
Page 17 and 18: Dimensionality of Molecular Docking
Page 19 and 20: Practical Considerations � What p
Page 21: PDBQT Format Coordinates from the P