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BioBB1
Bioinformatics1
molecular dynamics1
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Stian Soiland-Reyes1
Genís Bayarri1
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BioBB Building Blocks2
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BioExcel2
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Stian Soiland-Reyes1
Genís Bayarri1
Adam Hospital1
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Interactive Jupyter Notebooks in combination with Conda environments can be used to generate FAIR (Findable, Accessible, Interoperable and Reusable/Reproducible) biomolecular simulation workflows. The interactive programming code accompanied by documentation, and the possibility to inspect intermediate results with versatile graphical charts and data visualization is very helpful, especially in iterative processes, where parameters might be adjusted to a particular system of interest. This work ...
Selection of BioExcel Building Blocks (BioBB) Workflows intended for tutorials and training.
