BioExcel webinar: Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows
FAIR (Findable, Accessible, Interoperable and Reusable/Reproducible) biomolecular simulation workflows can be generated using interactive Jupyter Notebooks in combination with Conda environments. 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/modelling, molecular interactions and free energy perturbations.
Time: Tue 2024-05-28 15.00 - 16.00
Location: Online
Language: English
Presenters
- Adam Hospital, Molecular Modeling and Bioinformatics Unit (MMB), Institute for Research in Biomedicine in Barcelona (IRB-Barcelona) and Spanish National Institute of Bioinformatics (INB, ELIXIR-ES), Spain
Webinar details and registration link
For more details about this webinar, including the link for registering, see:
About BioExcel
BioExcel is the leading European Centre of Excellence for Computational Biomolecular Research. The centre was established in 2015 and is led by KTH/PDC. The BioExcel webinar series covers a broad range of topics related to the latest developments for supported software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for entry level users and much more.