Python 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
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.
Version 3 (latest) Created 14th Apr 2023 at 09:07 by Genís Bayarri
Update to BioBB 4.0.*
Version 2 Created 22nd Nov 2022 at 10:00 by Genís Bayarri
Version 1 (earliest) Created 17th Mar 2022 at 09:57 by Genís Bayarri
Created: 17th Mar 2022 at 09:57
Last updated: 14th Apr 2023 at 09:07