This is the refinement interface to the HADDOCK docking program. This interface runs the HADDOCK refinement stage on one structure or on an ensemble of structures.
This interface requires an account with Expert level access.
Under "first partner" and "second partner", upload the same structure, but specify different chains
Unfold the menus by clicking on the double arrows. Submit your job by providing your username and password and press submit.
For questions about the use of the HADDOCK portal please refer to: ask.bioexcel.eu
You may supply a name for your docking run (one word)
Name
First molecule
Upload a PDB containing one chain of your bound complex
You can upload either a single structure or an ensemble of structures to be refined and scored
Structure definition
Where is the structure provided?
Which chain of the structure must be used?
PDB structure to submit
or: PDB code to download
What kind of molecule are you docking?
Second molecule
Upload a PDB containing one chain of your bound complex
You can upload either a single structure or an ensemble of structures to be refined and scored
Structure definition
Where is the structure provided?
Which chain of the structure must be used?
PDB structure to submit
or: PDB code to download
What kind of molecule are you docking?
Scoring parameters
Define the weights for the various terms for the sorting of structures (scoring) after water refinement
Van der Waals energy (Evdw)
Electrostatic (Coulombic) energy (Eelec)
Buried Surface Area (BSA)
Interaction energy (dEint)
Desolvation energy (Edesolv)
Username and password
Username
Password