Centre of Excellence in Computational Biomolecular research
EPCC is closely involved in the establishment of a Centre of Excellence in Computational Biomolecular research, through the BioExcel project. The BioExcel Centre of Excellence supports academia and industry with the use of advanced techniques for high-end computing.
Part of this involves reaching out to possible users of the Centre and ensuring that the centre's work will reflect the needs and interests of the computational biomolecular research community. As part of this the centre has a set of Interest groups
• The Integrative Modelling IG
• The Practical Applications for Industry IG.
• The Hybrid Methods IG
Technical work includes the development of a new QM/MM interface for the code CPMD. This will make it easier to conduct simulations which take into account quantum effects to accurately represent how particles are interacting at atomic scale, but which also scale up to systems that are big enough to be of interest in real biological applications. This new interface is currently being evaluated using a real problem in collaboration with the Human Brain Project.