CoE BioEXCEL-3

Computational Biomolecular Research

Established in 2015 the Centre of Excellence for Computational Biomolecular Research (BioExcel) is currently operating in its third phase (2023-2026). BioExcel aims to be the European focal point and major driving force behind the international efforts towards embedding extreme-scale computing at the heart of Life Science research. This is being realised through provision of high-quality, user-friendly software; increasing researchers’ expertise and skills in their use and strengthening the biomolecular simulation community.

BioExcel develops powerful and sophisticated software packages for biomolecular modeling and simulation (GROMACS, HADDOCK, PMX), which are critical for fundamental and applied research in the life sciences, and especially relevant for the pharmaceutical, biotechnology, food and chemicals industries where they are being used, for example, to identify new candidate drug molecules or develop novel commercial enzymes.

BioExcel bridges the gap between life science expertise and HPC technology through co-design with major hardware vendors and various national and international infrastructure providers. BioExcel Building Blocks (BioBB) allow researchers to create automated and reproducible workflows which run on diverse machines and ensure scientific transparency and efficiency. Competence and community building is further supported through BioExcel’s professional training programs (annual summer school and comp chem school), European Ambassador Program and community events for academia and industry (bi-annual international conference), and by providing direct access to software developers and expert users through workshops and forums (ask.bioexcel).