Protein Ligand Complex MD Setup tutorial using BioExcel Building Blocks (biobb)

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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) 2015-2022 Barcelona Supercomputing Center
• (c) 2015-2022 Institute for Research in Biomedicine

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