BioExcel is a Centre of Excellence for Biomolecular Research, funded as a project for three years by the EC Horizon 2020 program for e-Infrastructure. The centre will facilitate the use of high-performance computing (HPC) and high-throughput computing (HTC) in biomolecular research, both in academia and industry.

The BioExcel project aims to improve the performance, efficiency, scalability and accessibility of software for biomolecular modelling (in particular GROMACS, HADDOCK and CPMD), allowing such tools to be scaled up to run on larger supercomputer systems, while also making them easier for biomolecular researchers to use on computational infrastructures by providing training and guidance on best practices and integration with commonly used workflow systems such as CWL, KNIME, Galaxy, Apache Taverna or COMPSs.

As a Centre of Excellence, BioExcel gathers biomolecular consultants with experience in both HPC/HTC and the life sciences, who can assist both academic and industrial researchers with using and improving tools for computational biomolecular research.

eScience Lab contributions

The eScience Lab contributes to BioExcel’s workflow support, in particular for the work packages:

  • WP2: Portable Environments for Computing and Data Resources - integrating biomolecular tools with scientific workflow systems, improving deployment with Docker) and CWL
  • WP3: Consultancy & User Groups - engaging user community, training and documentation, hosting the Workflows interest group and webinars

We developed the CWL Viewer with support from BioExcel.

In addition we provide BioExcel with valuable collaborations with our links to Open PHACTS, ELIXIR and Common Workflow Language