We introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilised in a reproducible manner from multiple workflow languages and execution platforms.
Nowadays, drug design projects benefit from highly accurate protein–ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate that workflows built on open source software packages can efficiently leverage pre-exascale computing resources to screen hundreds of compounds in a matter of days. We report our results of free energy calculations on a large set of pharmaceutically relevant targets assembled to reflect industrial drug discovery projects.
This review aims to present the current knowledge on PPIs, providing a detailed understanding of the microspecifications of the residues involved in those interactions and the characteristics of those defined as HS through a thorough assessment of related field-specific methodologies.
To celebrate International Day of Women and Girls in Science, [...]
Paul will give an overview of the new features included in the new release of GROMACS 2022.
Michelle talks on the increasing demand for researchers to build a digital presence and the role of social media in science communication.
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FUNDING
BioExcel is funded by the European Union Horizon 2020 program under grant agreements 823830, 675728 and by the EuroHPC Joint Undertaking and Sweden, Netherlands, Germany, Spain, Finland and Norway under grant agreement 101093290