Icon

Binding pose QM strain energy with dihedral constraints

Conformersand energies%file%Specified column pse columnhandling Local minimumwith >0.5 Ang difference to previously selectedCalculation host:<CPU>%input%set on the Admin page-host localhost:2Activate andDFT method6-31G* continuum solvent on4CPUsconstrained6-31G* continuum solvent on4CPUsconstrained 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energyColumn Filter CSV Reader(deprecated) Ligand moleculereader ChemistryExternal Tool MacroModelMinimization MacroModelConformational Search StringConfiguration QM optimization Jaguar Minimization Rotatable bond Jaguar Minimization Rotatable bond Ungroup MAE Row Filter Loop End Chunk Loop Start Extract Properties Energy difference Run Maestro Conformersand energies%file%Specified column pse columnhandling Local minimumwith >0.5 Ang difference to previously selectedCalculation host:<CPU>%input%set on the Admin page-host localhost:2Activate andDFT method6-31G* continuum solvent on4CPUsconstrained6-31G* continuum solvent on4CPUsconstrained 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energyColumn Filter CSV Reader(deprecated) Ligand moleculereader ChemistryExternal Tool MacroModelMinimization MacroModelConformational Search StringConfiguration QM optimization Jaguar Minimization Rotatable bond Jaguar Minimization Rotatable bond Ungroup MAE Row Filter Loop End Chunk Loop Start Extract Properties Energy difference Run Maestro

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2021-11-22
Last update: 2024-12-21
Created with KNIME version: v4.4.1

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!