Wednesday, November 11, 2009

Docking With HEX

1. Remove water and other Hetero atoms from receptor using heterocontrol panal or manually. . Remove peptidechain which might not necessary for docking.

2. Open receptor and ligand using file ? open ? receptor and ligand options.

3. Go to Graphics ? Hormonic surface

4. Select apply to Receptor and change display mode polygons and click enable surface.

5. Select apply to ligand and change display mode polywire and click hex mesh.

6. Go to Controls ? orientation control.

7. Select move to ligand and click fit ligand option and then click commit button.

8. Go to controls ? Docking control

9. Select correlation type shape + electrostatic

10. Select post processing type energyminimization

11. Then activate docking.

12. After completion of docking file ? save ? both option to save docked image

13. File ? save ? docking option might be used to save energy details.

14. Message might be saved to see the progress of docking.