We shall demonstrate to our community how to develop and deploy applications on emerging exascale machines to achieve increasingly high-fidelity descriptions of the proteins and small molecules of the human body in health and disease. Within the biomedical research domain, we will focus on the discipline of structural and molecular biology. This will enable a wide range of outcomes; from determining how the functional and mechanistic understanding of how molecular components in a biological system interact, to the use of drug discovery methods, to the design of novel therapeutics for a diversity of inherited and acquired diseases.
CompBioMedEE will use the IMPECCABLE drug discovery workflow from the UKRI-funded CompBioMedX project. The IMPECCABLE software has been taken through extreme scaling and is eminently suited to bringing computational biomedicine researchers, particularly those from experimental backgrounds who do molecular modelling, to the exascale. The molecular dynamics engine that is part of the IMPECCABLE code is suited to standalone use, enabling biomedical researchers new to HPC to perform molecular dynamics simulations and, through this, to develop the computational expertise required for peta- and exascale use of the IMPECCABLE code.
The CompBioMedEE project will engage with biomedical researchers at all career stages, providing them with the compute resource needed to support computational research projects. Through proactive engagement with medical and undergraduate biosciences students, we will illustrate the benefits of using modelling and supercomputers and establish a culture and practice of using computational methods to inform the experimental and clinical work from bench to bedside.
The objectives of CBMEE include:
- Promoting innovation in the field of computational biomedical modelling and simulation for emerging exascale machines.
- Identifying and assessing the requirements of the biomedical community for scientific codes at exascale in molecular medicine.
- Educating and training current and future generations of experimental and clinical biomedical researchers throughout the UK in computational biomedicine.
- Establishing a culture of engagement with high performance computing within the biomedical research community, championing the uptake and exploitation of peta- and pre-exascale compute resource in preparation for the exascale.
- Extending our knowledge and understanding of the molecular interactions of drug binding targets to ultimately develop more effective diagnostics and therapeutics for the management of a wide variety of diseases, and the identification of the most likely drug compounds to be effective in clinical trials.
- Engaging with the ExCALIBUR community to provide active outreach and effective knowledge integration.