Workflow Type: Python

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.

Version History

Version 3 (latest) Created 14th Apr 2023 at 09:07 by Genís Bayarri

Update to BioBB 4.0.*

Frozen Version-3 f39cff9

Version 2 Created 22nd Nov 2022 at 10:00 by Genís Bayarri

No revision comments

Frozen Version-2 6240e1a

Version 1 (earliest) Created 17th Mar 2022 at 09:57 by Genís Bayarri

Initial commit

Frozen Version-1 28bcb96
help Creators and Submitter
Bayarri, G., & Hospital, A. (2022). Python Protein Ligand Complex MD Setup tutorial. WorkflowHub.

Views: 2088   Downloads: 321

Created: 17th Mar 2022 at 09:57

Last updated: 14th Apr 2023 at 09:07

help Tags

This item has not yet been tagged.

help Attributions


Total size: 197 KB
Powered by
Copyright © 2008 - 2024 The University of Manchester and HITS gGmbH