Docking

Hello, I have been reviewing the docking movers to perform both types, global and local. I have been testing them for a while now and with the active options to perform the global docking first, very little movement and exploration of the protein is observed in the output, the disturbances are practically local instead of global, this occurs both for DockingProtocol Mover and for Docking Mover. Would I have to first use DockingInitialPerturbation Mover or else use global docking flags and then use DockingProtocol or Docking for local?

 Hi all

 I would like to dock  unknown chemical into PDB which have HEM as a cofactor

 But I want to fix the HEM molecule fixed during docking with constraint statement below

                 <RESIDUE_SELECTORS>
                        <ResidueName name="HEM" residue_names="HEM" residue_name3="HEM" />
                </RESIDUE_SELECTORS>
.

.

.

I am writing a python script that will do docking for my antibody-antigen samples, however, I could not find any SnugDock code examples with pyrosetta. Could you please give at least one?

Hi all,

Is it possible to perform global ligand docking with Rosetta script not PyRosetta?

I found the tutorial for global ligand docking in PyRosetta. ( https://nbviewer.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/08.01-Ligand-Docking-XMLObjects.ipynb )

But, I could not find any explicit example for global ligand docking with only Rosetta script.

Thank you,