BioExcel is the European Centre of Excellence (CoE) for provision of support to academic and industrial researchers in the use of high-end computing in biomolecular research. The centre works on enabling better science by improving the most popular biomolecular software and spreading best practices and expertise among the communities through consultancy and training. The long-term vision of the centre is to be a central hub for biomolecular modelling and simulations.

Project description

Much of the current Life Sciences research relies on intensive biomolecular modelling and simulation. As a result of this, both academic and industrial researchers are facing significant challenges when it comes to applying best practices for optimal resource usage and workflow productivity, and to finding a faster path to achieve results. High-performance computing (HPC) and high-throughput computing (HTC) techniques have now reached a level of maturity in widely used codes and platforms, but taking full advantage of these requires training and guidance by experts. The services ecosystem required for that is presently inadequate, so a suitable infrastructure needs to be set up in a sustainable way. BioExcel CoE was thus established to provide the necessary solutions for long-term support of the biomolecular research communities: fast and scalable software, user-friendly automation workflows and a support base of expert core developers. The main services offered by the centre include hands-on training, tailored customization of code and personalized consultancy support. The BioExcel CoE actively engages with a number of interest groups, formed by members of academic and industrial communities, which lay the foundation of the long-term basis for user-driven governance of the centre:

• academic and non-profit end users,
• industrial end users,
• software vendors and academic code providers,
• non-profit and commercial resource providers, and
• related international projects and initiatives.

Areas of international collaboration

The centre engages with a number of international organizations and initiatives which have complementary efforts in the area of computational biomolecular research. Some of them include:

• ELIXIR (www.elixir-europe.org)
• Molecular Science Software Institute (www.molssi.org)
• Software Sustainability Institute (SSI) (www.software.ac.uk)
• Open PHACTS foundation (www.openphacts.org)
• PRACE (www.prace-ri.eu)
• Common Workflow Language (www.commonwl.org)
• HPC-Europa3 (www.hpc-europa.eu)