| EPSRC Reference: |
EP/Y008693/2 |
| 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 |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Physics and Astronomy |
| Organisation: |
University of Sheffield |
| Scheme: |
Standard Research |
| Starts: |
01 February 2024 |
Ends: |
31 March 2025 |
Value (£): |
321,666
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| EPSRC Research Topic Classifications: |
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| Related Grants: |
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| Panel History: |
| Panel Date | Panel Name | Outcome |
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20 Apr 2023
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SPF Emerging Requirements Interview panel
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Announced
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Summary on Grant Application Form |
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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.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.shef.ac.uk |