| EPSRC Reference: |
GR/M46730/01 |
| Title: |
HOW WELL DO MOLECULAR DYNAMICS SIMULATIONS WORK FOR PROTEINS |
| Principal Investigator: |
Klug, Professor DR |
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| Department: |
Chemistry |
| Organisation: |
Imperial College London |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 September 1999 |
Ends: |
30 November 2002 |
Value (£): |
135,110
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| Chemicals |
Pharmaceuticals and Biotechnology |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Molecular dynamics (MD) calculations have become an important tool in the study of biomolecular systems in general, and proteins in particular. Despite the ubiquity and importance of MD techniques, it is not clear how well these simulations actually represent the dynamics of proteins. As vibrational fluctuations determine the reactive pathway in biomolecules, this means that in general we do not have appropriate tools for assessing enzyme function from structural information.We have shown that non-linear spectroscopies such as photon echoes can provide direct tests of the accuracy of MD methods, and have developed a mixed Quantum Mechanical Molecular Mechanical (QMMM) approach to calculating the properties of condensed phase molecular systems. We will apply both QMMM calculations and photon echoes to determine how accurately the calculations represent the protein fluctuations in myoglobin. The results of the measurements will help us to improve our QMMM method. Small ligands such as CO and O2 bind to myoglobin and can be photolysed easily. Photolysing the ligand in an echo experiment will allow us to gain some insight into the properties of a simple reactive system by combining experiment and calculations.
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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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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.imperial.ac.uk |