All Published Workflows

3 workflows that have been reviewed and published

protein-ligand-docking-fpocket
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Protein-ligand docking (fpocket)
public

public

This workflow performs the process of protein-ligand docking, step by step, using the BioExcel Building Blocks library (biobb).
CWL PDB Protein-ligand complex Molecular docking Protein-ligand interaction report biobb_structure_utils biobb_vs AutoDock Vina Fpocket Open Babel Molecular modelling
Free
5
gromacs-dctmd-main
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gromacs-dctmd free energy calculation
public

public

Perform an ensemble of targeted MD simulations of a user-specified size using the GROMACS PULL code and calculate dcTMD free ...
Protein-ligand complex Simulation analysis Protein-ligand interaction report gromacs_mpi ChemicalToolbox Galaxy Gromacs WorkflowHub Molecular dynamics
Free
gromacs-mmgbsa-main
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GROMACS MMGBSA free energy calculation
public

public

Perform an ensemble of MD simulations of a user-specified size using GROMACS, and calculate MMGBSA free energies using AmberT...
Protein-ligand complex Modelling and simulation Protein-ligand interaction report gromacs_mpi AmberTools Galaxy Gromacs WorkflowHub Biomolecular simulation
Free