| EPSRC Reference: |
GR/M31811/01 |
| Title: |
CONFORMATIONAL LANDSCAPES IN MOLECULAR AND BIOMOLECULAR SYSTEMS |
| Principal Investigator: |
Simons, Professor JP |
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| Department: |
Oxford Chemistry |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
07 September 1998 |
Ends: |
06 March 2000 |
Value (£): |
11,302
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Despite the enormous growth in computational packages for molecular modelling, experimental studies of the structural landscapes and a fortiori, of the force fields that govern them, remain rare. Likewise, experimental knowledge of their perturbation through interactions with neighbouring molecules, particularly water, is very limited. There are, for example, a plethora of theoretical predictions regarding the binding of water to the amide group (usually formamide - the simplest example). Experimental measurements of hydrated structures at the molecular level remain rare. Our aspiration is to remedy this situation by direct probing of the individual molecular conformers and clusters. They will be isolated in the low temperature environment of a free jet expansion and characterised using a combination of laser ionisation mass spectrometry and high resolution optical spectroscopy, complemented by spectral 'hole-burning' techniques and by ab initio computation. A particular aim will be to explore the way in which the binding of water molecules may influence conformational choice and how they may influence the electron distribution in the molecular host - especially in promoting charge localisation and zwitter-ion formation.
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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.ox.ac.uk |