EPSRC logo

Details of Grant 

EPSRC Reference: EP/Y008693/1
Title: Establishing the Accessible Computational Regimes for Biomolecular Simulations at Exascale
Principal Investigator: Harris, Professor S
Other Investigators:
Mey, Dr ASJ Collepardo-Guevara, Dr R Michel, Dr J
Haider, Dr S Fraternali, Professor F Essex, Professor JW
Nerukh, Dr D Noy, Dr A Real, Dr A N
Rosta, Dr E Khalid, Professor S Cole, Dr D
Woods, Dr CJ Laughton, Professor C Marenduzzo, Professor D
Henrich, Dr O Burnley, Dr T Gebbie-Rayet, Dr J
Researcher Co-Investigators:
Project Partners:
University of Exeter University of Leicester University of Southampton
University of York
Department: Physics and Astronomy
Organisation: University of Leeds
Scheme: Standard Research
Starts: 01 June 2023 Ends: 31 January 2024 Value (£): 471,209
EPSRC Research Topic Classifications:
Software Engineering
EPSRC Industrial Sector Classifications:
R&D
Related Grants:
Panel History:
Panel DatePanel NameOutcome
20 Apr 2023 SPF Emerging Requirements Interview panel Announced
Summary on Grant Application Form
The ExaBioSim research team is a community of experts in biomolecular simulation that use High Performance Computing (HPC) with the ambition to build a strong and inclusive community, and to push the frontiers of biomolecular simulations into the Exascale era. We collectively represent the diverse range of computations employed to understand molecular biology, from quantum chemistry of enzyme catalysis up to the dynamics of sub-cellular ultra-structures, such as cell walls and organelles. Biomolecular simulations have important applications in the healthcare and pharmaceutical industries, for example in computer aided drug design, and can enhance the data we extract from experiments, such as for cryo-electron microscopy. Currently, the computational expense of biomolecular simulations can limit their predictive power, so here we explore the potential of Exascale to overcome these limitations.
Key Findings
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Potential use in non-academic contexts
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Impacts
Description This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Summary
Date Materialised
Sectors submitted by the Researcher
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Project URL:  
Further Information:  
Organisation Website: http://www.leeds.ac.uk