| EPSRC Reference: |
GR/M92683/01 |
| Title: |
NEW ATOMISTIC POTENTIAL FUNCTIONS FOR INCLUDING MOLECULAR POLARISABILITY IN COMPUTER SIMULATIONS |
| Principal Investigator: |
Willock, Dr DJ |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
Cardiff University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 December 2000 |
Ends: |
30 November 2003 |
Value (£): |
51,335
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| Chemicals |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Force-field simulations are being used for increasingly complex systems to describe the physical processes of crystallisation, adsorption and drug-target interactions. The underlying description of molecular interactions in these models, however, remains routed in spherically symmetric atomic potentials based on parametrised repulsion-dispersion potentials and point charge electrostatics. This project aims to extend the distributed multipole model to include explicitly the molecular polarisability through a combination of electronegatively equalisation and local atomic dipole polarisability. This will allow the DM model to adapt to the molecular environment and to change in molecular conformation. The project will involve testing the new model on the molecular level against ab initio calculations before employing it to study molecular crystals and their surfaces.
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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.cf.ac.uk |