Apache Airflow Protein Ligand Complex MD Setup tutorial
Version 1

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Protein Ligand Complex MD Setup tutorial using BioExcel Building Blocks (biobb)

Based on the official GROMACS tutorial.

This tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the T4 lysozyme L99A/M102Q protein (PDB code 3HTB), in complex with the 2-propylphenol small molecule (3-letter Code JZ4).

Copyright & Licensing

This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).

Licensed under the Apache License 2.0, see the file LICENSE for details.

SEEK ID: https://workflowhub.eu/workflows/2121?version=1

DOI: 10.48546/workflowhub.workflow.2121.1

Version History

Version 1 (earliest) Created 24th Mar 2026 at 14:36 by Genís Bayarri

Initial commit

Frozen Version-1 0da5385

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channel

BioExcel Workflows

Citation

Bayarri, G., & Hospital, A. (2026). Apache Airflow Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.2121.1

License

Apache License 2.0 (Apache-2.0)

Activity

Views: 248 Downloads: 54

Created: 24th Mar 2026 at 14:36

Last updated: 25th Mar 2026 at 10:39

Apache Airflow Protein Ligand Complex MD Setup tutorial Version 1