All Published Workflows

2 workflows that have been reviewed and published

protein-ligand-complex-parameterization-main
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protein ligand complex parameterization
public

public

Parameterizes an input protein (PDB) and ligand (SDF) file prior to molecular dynamics simulation with GROMACS. This is a sim...
PDB Protein accession Protein architecture analysis Protein-ligand complex gromacs_mpi AmberTools Galaxy Gromacs Open Babel RDKit WorkflowHub Biomolecular simulation
Free
jupyter-gmx-notebook-automatic-ligand-parameteriza
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Jupyter GMX Notebook Automatic Ligand Parameterization tutorial using Biobb
public

public

This tutorial aims to illustrate the process of ligand parameterization for a small molecule , step by step, using the Bi...
Protein-ligand complex biobb_chemistry ACPYPE Gromacs NGLview Open Babel biobb-chemistry biobb-io ipywidgets Protein interaction experiment
Free
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