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