Automatic Ligand parameterization tutorial using BioExcel Building Blocks (biobb) (jupyter notebook)

Workflow Type: Unrecognized workflow type
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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 Ibuprofen small compound (3-letter code IBP, Drugbank code DB01050), a non-steroidal anti-inflammatory drug (NSAID) derived from propionic acid and it is considered the first of the propionics.

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.

Workflow engine is a jupyter notebook. It can be run in binder, following the link given, or locally. Auxiliary libraries used are nbcondakernels, nglview, and ipywidgets. Environment setup can be carried out using the environment.yml in the code repository.

Total size: 210 KB
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Views: 627   Downloads: 14

Created: 16th Jul 2020 at 16:32

Last updated: 8th Sep 2020 at 13:09

Last used: 27th Jul 2021 at 07:32

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Version 4 (latest) Created 8th Sep 2020 at 13:03 by Douglas Lowe

Why is there no option to add a diagram when editing an existing workflow?


Open master 7f5a462

Version 3 Created 16th Jul 2020 at 16:48 by Douglas Lowe

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Version 2 Created 16th Jul 2020 at 16:47 by Douglas Lowe

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Open master b89bf8c

Version 1 (earliest) Created 16th Jul 2020 at 16:32 by Douglas Lowe

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