Workflows

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536 Workflows visible to you, out of a total of 576
Work-in-progress

This project is about the automated quantification of wound healing in high-throughput microscopy scratch assays.

Type: Galaxy

Creator: Christian Tischer

Submitter: Yi Sun

Lysozyme in water full COMPSs application run at MareNostrum IV, using full dataset with two workers

Type: COMPSs

Creator: Rosa M Badia

Submitter: Raül Sirvent

PyCOMPSs implementation of Probabilistic Tsunami Forecast (PTF). PTF explicitly treats data- and forecast-uncertainties, enabling alert level definitions according to any predefined level of conservatism, which is connected to the average balance of missed-vs-false-alarms. Run of the Kos-Bodrum 2017 event test-case with 1000 scenarios, 8h tsunami simulation for each and forecast calculations for partial and full ensembles with focal mechanism and tsunami data updates.

PyCOMPSs implementation of Probabilistic Tsunami Forecast (PTF). PTF explicitly treats data- and forecast-uncertainties, enabling alert level definitions according to any predefined level of conservatism, which is connected to the average balance of missed-vs-false-alarms. Run of the Boumerdes-2003 event test-case with 1000 scenarios, 8h tsunami simulation for each and forecast calculations for partial and full ensembles with focal mechanism and tsunami data updates.

Stable

Mutation Free Energy Calculations using BioExcel Building Blocks (biobb)


Based on the official pmx tutorial.


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. ...

Stable

Automatic Ligand parameterization tutorial using BioExcel Building Blocks (biobb)


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 ...

Stable

Molecular Structure Checking using BioExcel Building Blocks (biobb)


This tutorial aims to illustrate the process of checking a molecular structure before using it as an input for a Molecular Dynamics simulation. The workflow uses the BioExcel Building Blocks library (biobb). The particular structure used is the crystal structure of human Adenylate Kinase 1A (AK1A), in complex with the AP5A inhibitor (PDB code 1Z83).

**Structure ...

Stable

Molecular Structure Checking using BioExcel Building Blocks (biobb)


This tutorial aims to illustrate the process of checking a molecular structure before using it as an input for a Molecular Dynamics simulation. The workflow uses the BioExcel Building Blocks library (biobb). The particular structure used is the crystal structure of human Adenylate Kinase 1A (AK1A), in complex with the AP5A inhibitor (PDB code 1Z83).

**Structure ...

Stable

Molecular Structure Checking using BioExcel Building Blocks (biobb)


This tutorial aims to illustrate the process of checking a molecular structure before using it as an input for a Molecular Dynamics simulation. The workflow uses the BioExcel Building Blocks library (biobb). The particular structure used is the crystal structure of human Adenylate Kinase 1A (AK1A), in complex with the AP5A inhibitor (PDB code 1Z83).

**Structure ...

Type: Common Workflow Language

Creators: Adam Hospital, Genís Bayarri

Submitter: Genís Bayarri

DOI: 10.48546/workflowhub.workflow.776.1

Stable

Molecular Structure Checking using BioExcel Building Blocks (biobb)


This tutorial aims to illustrate the process of checking a molecular structure before using it as an input for a Molecular Dynamics simulation. The workflow uses the BioExcel Building Blocks library (biobb). The particular structure used is the crystal structure of human Adenylate Kinase 1A (AK1A), in complex with the AP5A inhibitor (PDB code 1Z83).

**Structure ...

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