Jupyter Notebook Protein Ligand Complex MD Setup tutorial
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
Licensed under the Apache License 2.0, see the file LICENSE for details.
Created: 22nd Sep 2020 at 16:30
Last updated: 14th Apr 2023 at 09:05