Powering biomolecular research through advanced computing

BioExcel is a collaboration of 14 partner organisations – universities, research institutes and industrial consultants – located in Sweden, Germany, the Netherlands, Norway, Malta, Spain, Finland and the UK, and includes the core developers of a number of important biomolecular software applications including GROMACS, HADDOCK and PMX. EPCC has been involved in the BioExcel Centre of Excellence for Computational Biomolecular Research since its inception in 2015.

Following the success of the first phase of the project, BioExcel is continuing to advance science and technology in the Life Sciences by:

• Pushing the performance, efficiency, scalability, and usability of several key software packages on high-end compute systems including exascale – GROMACS, HADDOCK, CP2K, and PMX.

• Co-designing activities with HPC vendors and system developers

• 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

• Making publications, libraries, workflows, codes, and training material developed by BioExcel available via open-source and open-access principles

• Making BioExcel sustainable so researchers in academia and industry can rely on long-term access to BioExcel’s resources

• Collaborating with international initiatives, such as other centres of excellence, to strengthen the links between related research communities and leverage worldwide expertise.

EPCC will contribute to the project by enabling and optimising usage of CP2K to perform hybrid QM/MM calculations using large-scale HPC resources. This is a novel approach in the context of biomolecular systems and has the potential to deliver large scientific impact.

EPCC will also contribute in-depth support and training to potential users from the Life Sciences to ensure the software and workflows that are developed can be adopted by relevant research communities.

BioExcel was established to provide solutions for long-term support of biomolecular research communities: fast and scalable software, user-friendly automation workflows, and a support base of expert core developers. Its services include hands-on training, tailored customisation of code and personalised consultancy support.

BioExcel website: https://bioexcel.eu