Maestro

*Tutorials are accessible directly from the project window*

Glide Docking

1) Prepare protein structure

2) Prepare ligand structure

3) Create receptor grid box

4) Ligand docking

5) Save ligand-protein complex

 

Receptor-ligand Complex MD

1) Orient complex in membrane by matching in VMD:

2) CHARMM server setup

3) MD setup

4) Extracting energies from MD