IconMD simulation 1-2 

Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydrogen bond network and atom […]

IconMD simulation 1-3 

Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydrogen bond network and atom […]

IconReactive protein residues 

Reactive protein residues are listed and compared for a set of structures. They are also highlighted when inspecting the structures. [Requires: […]

IconConformer cluster 

Cluster conformers based on Cartesian or torsional RMSD. [Requires: Maestro, ConfGen]

IconKNIME-Maestro connector 

Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, pick residues to sample in a […]

IconShape screening 1-2 

Use a co-crystallized ligand conformation as a query to screen a set of ligands based on the shape. Screen against several queries. Commands to run the […]

IconRun PyMOL 1-2 

[Version: 6.8 Requires: Maestro, PyMOL Keywords: PyMOL, visualization]

IconQM Conformational search 1-3 

Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populations. A KNIME Report designer […]

IconR group enumeration 

Create libraries by substituting one or several attachments on a core structure with fragments from reagent compounds. Unique identifiers are assigned to […]

IconQM descriptors 

It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internal energy, energy […]