BioExcel: Centre of Excellence in Computational Molecular Biology

EPCC is participating in a 3-year project to establish the BioExcel Centre of Excellence. The centre will support both academic and industrial researchers in the use of high-performance and high-throughput computing.

Project partners include the lead developers of several important software packages (including GROMACS and HADDOCK) and those who are collaborating to extend important functionality in other packages, such as the addition of a new QM/MM interface to CPMD.

While work goes on to refine business models and determine future governance models in order to build a sustainable centre, research work and software engineering is also underway. 

Pilot activities

Pilot activities are being undertaken by the project’s partners and their collaborators. These are inherently useful to the wider biomolecular community because they advance the state of the art of biomolecular modelling and simulation. They also feed back into the work of the centre so that we can learn about the wider community’s interests, priorities and challenges. The pilot activities are:

  • Genomics workflows
  • Free energy simulations of biomolecular complexes (including high-throughput ensemble calculations)
  • Multi-scale modelling of the molecular basis for odour and taste
  • Molecular Recognition
  • Virtual Screening.

Interest groups 

Another way that the project is interacting with the various existing communities involved with biomolecular research is through interest groups. We have founded eight groups to date:

  • Biomolecular Simulations for Entry Level Users
  • Integrative Modelling
  • Best Practices for Performance Tuning
  • Free Energy Calculations
  • Hybrid Methods for Biomolecular Systems
  • Practical Applications for Industry
  • Training (for BioMolecular Research)
  • Workflows and Pipelines.

Find out more

The project began in 2016. To find out more, see the BioExcel website.