| EPSRC Reference: |
EP/K039490/1 |
| Title: |
SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis |
| Principal Investigator: |
Laughton, Professor C |
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| Department: |
Sch of Pharmacy |
| Organisation: |
University of Nottingham |
| Scheme: |
Standard Research - NR1 |
| Starts: |
19 August 2013 |
Ends: |
31 December 2016 |
Value (£): |
263,480
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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One of the biggest problems we face as we try to develop new materials and new medicines is the enormous gap between the size and complexity of the individual molecules that we understand and can manipulate through chemistry and physics, and the size and complexity of the materials we want to make or biological systems we wish to influence. Computer simulation methods are extremely useful for predicting the properties and behaviour of individual molecules - e.g. of a potential new polymer or a newly-discovered protein - but how will that behaviour relate to the real world situation when we have maybe 1,000,000,000,000,000,000,000 of them together? It is completely beyond the power of computers to deal with this number of individual molecules, but fortunately we don't have to. As long as we can study a big enough sample of them, our predictions of the properties of the bulk material should be reliable. The required sample size is often very large, but fortunately increasingly within the range that the most powerful modern-day computers can deal with. The aim of this project is to develop the software necessary to support these types of 'ensemble' calculations; software which will be very versatile and so theoretically able to applied to very many different areas of science.
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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 |
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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.nottingham.ac.uk |