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).

Settings¶

Biobb modules used¶

biobb_io: Tools to fetch biomolecular data from public databases.
biobb_model: Tools to model macromolecular structures.
biobb_chemistry: Tools to manipulate chemical data.
biobb_gromacs: Tools to setup and run Molecular Dynamics simulations.
biobb_analysis: Tools to analyse Molecular Dynamics trajectories.
biobb_structure_utils: Tools to modify or extract information from a PDB structure file.

Auxiliar libraries used¶

nb_conda_kernels: Enables a Jupyter Notebook or JupyterLab application in one conda environment to access kernels for Python, R, and other languages found in other environments.
nglview: Jupyter/IPython widget to interactively view molecular structures and trajectories in notebooks.
ipywidgets: Interactive HTML widgets for Jupyter notebooks and the IPython kernel.
os: Python miscellaneous operating system interfaces
plotly: Python interactive graphing library integrated in Jupyter notebooks.
simpletraj: Lightweight coordinate-only trajectory reader based on code from GROMACS, MDAnalysis and VMD.

Conda Installation and Launch¶

git clone https://github.com/bioexcel/biobb_wf_protein-complex_md_setup.git
cd biobb_wf_protein-complex_md_setup
conda env create -f conda_env/environment.yml
conda activate biobb_Protein-Complex_MDsetup_tutorial
jupyter nbextension enable python-markdown/main
jupyter-notebook biobb_wf_protein-complex_md_setup/notebooks/biobb_Protein-Complex_MDsetup_tutorial.ipynb

Please execute the following commands before launching the Jupyter Notebook if you experience some

jupyter-nbextension enable --py --user widgetsnbextension
jupyter-nbextension enable --py --user nglview

Tutorial¶

Click here to view tutorial in Read the Docs

Version¶

2023.3

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).

(c) 2015-2023 Barcelona Supercomputing Center
(c) 2015-2023 Institute for Research in Biomedicine

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

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