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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Researcher Co-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 Research Topic Classifications: |
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EPSRC Industrial Sector Classifications: |
Chemicals |
Pharmaceuticals and Biotechnology |
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Related Grants: |
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Panel History: |
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Summary on Grant Application Form |
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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Potential use in non-academic contexts |
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Impacts |
Description |
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Summary |
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Date Materialised |
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Sectors submitted by the Researcher |
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Project URL: |
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Further Information: |
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Organisation Website: |
http://www.warwick.ac.uk |