Workflow Type: Galaxy

Automatic Ligand parameterization tutorial using BioExcel Building Blocks (biobb)

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This tutorial aims to illustrate the process of ligand parameterization for a small molecule, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Sulfasalazine protein (3-letter code SAS), used to treat rheumatoid arthritis, ulcerative colitis, and Crohn's disease.

OpenBabel and ACPype packages are used to add hydrogens, energetically minimize the structure, and generate parameters for the GROMACS package. With Generalized Amber Force Field (GAFF) forcefield and AM1-BCC charges.

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).

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


ID Name Description
0 Ligand biobb_io_ligand_ext
1 BabelAddHydrogens biobb_chemistry_babel_add_hydrogens_ext
2 BabelMinimize biobb_chemistry_babel_minimize_ext
3 AcpypeParamsGmx biobb_chemistry_acpype_params_gmx_ext


ID Name Description Type
output_pdb_path output_pdb_path n/a
output_path output_path n/a
output_path output_path n/a
output_path_gro output_path_gro n/a
output_path_itp output_path_itp n/a
output_path_top output_path_top n/a

Version History

Version 2 (latest) Created 22nd Nov 2022 at 09:50 by Genís Bayarri

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Frozen Version-2 548d9ff

Version 1 (earliest) Created 24th Mar 2022 at 14:09 by Genís Bayarri

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Frozen Version-1 428c7cf
help Creators and Submitter
Hospital, A., & Bayarri, G. (2022). Galaxy GMX Automatic Ligand Parameterization tutorial. WorkflowHub.

Views: 461

Created: 24th Mar 2022 at 14:09

Last used: 4th Dec 2022 at 21:52

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