Workflows

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94 Workflows visible to you, out of a total of 126
Work-in-progress

This tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).

Workflow engine is a jupyter notebook. It can be run in binder, following the link given, or locally. Auxiliar libraries used are: nb_conda_kernels, nglview, ipywidgets, plotly, and simpletraj. Environment can be setup using the included environment.yml file.

Type: Unrecognized workflow type

Creator: Genís Bayarri

Submitter: Douglas Lowe

Work-in-progress

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 ...

Type: Unrecognized workflow type

Creator: Genís Bayarri

Submitter: Douglas Lowe

Work-in-progress

This tutorial aims to illustrate how to compute a fast-growth mutation free energy calculation, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Staphylococcal nuclease protein (PDB code 1STN), a small, minimal protein, appropriate for a short tutorial.

Workflow engine is a jupyter notebook. Auxiliary libraries used are nb_conda_kernels, os, and plotly. Environment setup can be carried out using the environment.yml in the code repository. The ...

Type: Unrecognized workflow type

Creator: Genís Bayarri

Submitter: Douglas Lowe

Stable

Common Workflow Language example that illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the Lysozyme protein (PDB code 1AKI).

Type: Common Workflow Language

Creators: None

Submitter: Stian Soiland-Reyes

Stable
No description specified

Type: Galaxy

Creator: Giacomo Tartari

Submitter: Laura Rodriguez-Navas

a workflow added through the api

Type: Unrecognized workflow type

Creators: None

Submitter: Stuart Owen

No description specified

Type: Galaxy

Creators: None

Submitter: Ignacio Eguinoa

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