| EPSRC Reference: |
GR/J25178/01 |
| Title: |
DEVELOPMENT OF SOFTWARE FOR AB-INITIO CALCULATION OF THE NMR CHEMICAL SHIFTS OF MACROMOLECULES |
| Principal Investigator: |
Webb, Professor G |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Surrey |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
13 December 1993 |
Ends: |
12 September 1997 |
Value (£): |
98,361
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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The objectives of the research are to develop an ab initio program to calculate the nuclear shielding of carbon atoms in terms of molecular electronic structure for comparison with the solid state NMR spectra of macromolecules. We intend to concentrate in the first instance on polysaccharides due to their academic and industrial interest. Molecular modelling will be used to generate structures of polysaccharides which will be used as input to the shielding programme. The results will be used to understand the electronic factors influencing the structure of polysaccharides and used to develop better molecular models. This in turn will have application in the design of chiral discriminators based on polysaccharide structures.
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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.surrey.ac.uk |