BioExcel Building Blocks tutorials: Protein-Ligand Complex MD Setup (Gromacs Version)
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).
Topics
Collections
Details
- License:
- Apache-2.0
- Maturity:
- Emerging
- Cost:
- Free of charge
- Tool Type:
- workflow
- Operating Systems:
- Linux, Mac, Windows
- Programming Languages:
- Python
- Added:
- 5/12/2020
- Last Updated:
- 6/23/2026
Operations
Data Inputs & Outputs
Molecular dynamics
Publications
Documentation
Other
https://biobb-wf-protein-complex-md-setup.readthedocs.io/en/latest/index.htmlRead the Docs workflow documentation
Downloads
- Source codeVersion: March 2020https://github.com/bioexcel/biobb_wf_protein-complex_md_setup
Links
Other
https://biobb-wf-protein-complex-md-setup.readthedocs.io/en/latest/index.html(Tutorial in Read the Docs)