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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:

  1. improving the performance, efficiency, scalability, and usability of several key software packages (GROMACS, HADDOCK, CP2K, PMX) on high-end compute systems, including exascale systems;
  2. 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;
  3. significantly expanding the range of training, commercial applications and services that are offered through BioExcel;
  4. making publications, libraries, workflows, codes, and training material developed by BioExcel available via open-source and open-access principles; and
  5. 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: