Bioexcel webinar #78: Using interactive Jupyter Notebooks and BioConda for FAIR
Автор: BioExcel CoE
Загружено: 2024-05-29
Просмотров: 405
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 webinar will present a collection of FAIR notebooks built using the BioExcel Building Blocks library and covering various areas of the biomolecular simulation field, such as Molecular Dynamics (MD), protein-ligand docking, molecular checking/modeling, molecular interactions and free energy perturbations. Workflows can be launched with myBinder or easily installed in a local system, and the current collection is available here: https://mmb.irbbarcelona.org/biobb/wo....
Presenter
Adam Hospital is a Postdoctoral fellow at the Molecular Modeling and Bioinformatics Unit (MMB) – Institute for Research in Biomedicine in Barcelona (IRB-Barcelona) and research software engineer for the Spanish National Institute of Bioinformatics (INB, ELIXIR-ES). He is currently leading the workflows team in the BioExcel CoE.
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