| EPSRC Reference: |
GR/R00135/01 |
| Title: |
Transition Metal Molecular Mechanics For Multiple Spin-States |
| Principal Investigator: |
Deeth, Professor R |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of Warwick |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
19 February 2001 |
Ends: |
18 February 2004 |
Value (£): |
130,744
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
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Summary on Grant Application Form |
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Conventional Molecular Mechanics requires separate force fields for each spin state of a transition metal complex. Consequently, a direct comparison of the calculated strain energies is impossible. In contrast, the total energies in the Ligand Field Molecular Mechanics method can be compared directly once the Ligand Field Stabilisation Energy is recast in terms of many-electron wavefunctions. This new LFSE and its analytical first derivatives (required for accurate dynamics simulations) will be developed and implemented in the Molecular Operating Environment from Chemical Computing Group. New parameters will be developed for Co(II), Ni(II), FE(II) complexes based on the AMBER force field and focusing on biologically relevant donor ligands. The extension of the LFMM approach to metalloporphyrins will be explored.
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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.warwick.ac.uk |