| EPSRC Reference: |
GR/N39395/01 |
| Title: |
SUPRAMOLECULAR STRUCTURE DETERMINATION USING COMPLEXATION-INDUCED CHANGES IN CHEMICAL SHIFT |
| Principal Investigator: |
Hunter, Professor CA |
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| Department: |
Chemistry |
| Organisation: |
University of Sheffield |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2000 |
Ends: |
30 September 2003 |
Value (£): |
143,771
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Pharmaceuticals and Biotechnology |
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Summary on Grant Application Form |
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We propose to develop a general computational method for converting experimentally determined complexation-induced changes in 1H NMR chemical shift (CIS) into high resolution three-dimensional structures of intermolecular complexes. We have previously demonstrated that an approach based on empirical models for calculating the effects of bond anisotropies, electric fields and ring currents works extremely well for simple supramolecular complexes which feature only amides and aromatic rings. The proposal is to extend the scope significantly by parameterising a wide range of different functional groups. The software will be integrated with a molecular mechanics package (XED) to provide a simple user interface which can be used to provide structural information on a routine basis. XED has a number of features which make it ideally suited to these purposes: it has a relatively sophisticated treatment of electrostatic potentials, and novel methodology for conformational searching and intermolecular docking. The aim is obtain structures using NMR data alone, but we will also investigate to scope of integrated energy-CIS calculations for tackling complexes where not enough NMR data is available to uniquely define a structure or where there are multiple conformations present in dynamic equilibrium. This will represent an important new tool for studying intermolecular complexation.
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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 |