| EPSRC Reference: |
GR/N66971/01 |
| Title: |
ELECTRONIC STRUCTURE CALCULATIONS ON AMIDES |
| Principal Investigator: |
Hirst, Professor J |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Sch of Chemistry |
| Organisation: |
University of Nottingham |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 February 2001 |
Ends: |
31 January 2004 |
Value (£): |
126,309
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Pharmaceuticals and Biotechnology |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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A series of computational studies on di-amides is proposed that should provide important new information about the spectroscopic properties of these systems. Cyclic dipeptides, ie diketopiperazines, are important and widely studied models of peptides. They are large enough to exhibit amide-amide coupling, but small enough to be tractable in ab initio calculations, even for excited states. They are rigid enough to minimise the problem of multiple conformers. The insights that the proposed studies will provide will be of great value in the analysis of the absorption and circular dichroism spectra of these model systems, and in turn, the spectra of larger polypeptides and proteins. A key aspect will be the comparison of rigorous ab initio results with those obtained by the matrix method, an approximate treatment that is applicable to protein-sized molecules.
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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.nottingham.ac.uk |