BioExcel Webinar #48 - Computational biomolecular simulation workflows with BioExcel building blocksB

Are you interested in computational biomolecular simulation methods such as molecular dynamics, docking, and free energy calculations, but hesitant to take the first step? What if you could start smoothly using an interactive, graphical user interface like a Jupyter Notebook? What if you could easily build pipelines that chain together different programs using a single, interoperable library and a single syntax?

Join this webinar session, where we will introduce the BioExcel Building Blocks (BioBB), a fully interoperable software library comprising a collection of Python wrappers on top of biomolecular simulation tools such as GROMACS, AmberTools, Open Babel and ACPYPE. The philosophy behind its design follows best practices and FAIR principles for software development, making BioBB easy to find, install, and use and facilitating reproducibility and reusability. The webinar will introduce demonstration workflows implemented in Jupyter notebooks using the BioBB library (e.g. protein MD simulation setup with GROMACS), and briefly present the first steps involved in building and running complex workflows using the command line, with examples of workflows tackling real scientific problems.