Docker 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/828?version=1

DOI: 10.48546/workflowhub.workflow.828.1

Version History

Version 1 (earliest) Created 22nd Apr 2024 at 12:10 by Genís Bayarri

Initial commit

Frozen Version-1 09aec68

Creators and Submitter

Creators

Submitter

Genís Bayarri

Discussion Channels

BioExcel Workflows

Tutorial

Documentation

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Citation

Hospital, A., & Bayarri, G. (2024). Docker Protein Ligand Complex MD Setup tutorial. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.828.1

License

Apache License 2.0

Activity

Views: 862 Downloads: 489

Created: 22nd Apr 2024 at 12:10

Docker Protein Ligand Complex MD Setup tutorial Version 1