| EPSRC Reference: |
GR/R39863/01 |
| Title: |
Poisson Boltzmann calculations in drug design and the prediction of tautometric equilibria. |
| Principal Investigator: |
Pickup, Professor B |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Sheffield |
| Scheme: |
ROPA |
| Starts: |
01 January 2002 |
Ends: |
31 December 2003 |
Value (£): |
126,006
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| EPSRC Research Topic Classifications: |
| Biological & Medicinal Chem. |
Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Pharmaceuticals and Biotechnology |
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| Related Grants: |
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Summary on Grant Application Form |
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This proposal aims to use experimental information on tautomeric equilibria to validate our successful continuum model of solvation, and to anchor it firmly to well founded models used in ab initio quantum chemistry. The end result is expected to be a reliable model for the prediction of tautomeric forms for molecules of interest in drug design projects in the pharmaceutical industry, and in the more general scientific community
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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 |