BioExcel is a dedicated Centre of Excellence for Biomolecular Research. The centre covers structural and functional studies of the building blocks of living organisms - namely molecules like proteins, DNA and lipids, and also small molecules such as drug compounds. The centre is working on:
- improving the performance, efficiency, scalability, and usability of several key software packages (GROMACS, HADDOCK, CP2K, PMX) on high-end compute systems, including exascale systems;
- improving the usability of existing applications and tools to support the convergence of high-performance computing (HPC), high-throughput computing (HTC), and high-performance data analytics (HPDA) via the development of workflows combining HPC simulations with data management and analytics;
- significantly expanding the range of training, commercial applications and services that are offered through BioExcel;
- making publications, libraries, workflows, codes, and training material developed by BioExcel available via open-source and open-access principles; and
- collaborating with international initiatives to strengthen the links between the biomolecular research communities and leverage on worldwide expertise in this field.
For questions about PDC's activities within BioExcel, please contact: