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Details of Grant 

EPSRC Reference: EP/Y008731/1
Title: CompBioMedEE: Computational Biomedicine Exascale Engagement
Principal Investigator: Townsend-Nicholson, Professor A
Other Investigators:
Fraternali, Professor F Coveney, Professor P
Researcher Co-Investigators:
Dr A Bhati
Project Partners:
Alces Flight CECAM (Euro Ctr Atomic & Molecular Comp) DiRAC (Distributed Res utiliz Adv Comp)
Epistemic AI (EAI) Evotec (UK) Ltd Frederick National Lab for Cancer Res
Department: Structural Molecular Biology
Organisation: UCL
Scheme: Standard Research
Starts: 01 June 2023 Ends: 30 November 2024 Value (£): 210,361
EPSRC Research Topic Classifications:
Software Engineering
EPSRC Industrial Sector Classifications:
Healthcare Information Technologies
Related Grants:
EP/Y008391/1 EP/Y008766/1
Panel History:
Panel DatePanel NameOutcome
20 Apr 2023 SPF Emerging Requirements Interview panel Announced
Summary on Grant Application Form
Computational biomedicine offers many avenues for taking full advantage of emerging exascale computing resources and provides a wealth of benefits as one of the use-cases within the wider ExCALIBUR initiative. The CompBioMedEE project aims to promote and support the use of computational biomedical modelling and simulation at the exascale within the biomedical research community. 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 us to provide the support needed to achieve 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.
Key Findings
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Potential use in non-academic contexts
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Date Materialised
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