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Funding success for the Oganesyan group

Dr Vasily Oganesyan has been awarded a new EPSRC grant (£267,000) to develop a generic theory and computer algorithms for prediction of spectral line shapes from the results of molecular modelling.

In many advanced spectroscopies (e.g. EPR, NMR, fluorescence spectroscopy) signal intensities and line shapes are very sensitive to re-orientational and internal motions of molecules. Analysis of spectral line shapes thus provides important information about the order and dynamics of complex molecular structures, e.g. proteins and their complexes, DNA/RNA, lipid membranes, liquid crystals, polymers and nano-composite structures.

The goal of the proposal is to develop a completely novel paradigm for prediction of motional spectra from the results of atomistic molecular dynamics (MD) modelling.

Based on the state-of-the-art mathematical techniques a novel theory would allow the information from MD to be utilised directly in the spectral line shapes eliminating the need for multiple propagation of MD trajectories. This would make simulation of spectra much faster, more reliable and less system dependent compared to current approaches.

The new method will be developed primarily for EPR. However, because of the generality of the methodology it will also be extended for predicting NMR motional spectral line shapes. A novel methodology will be tested and applied to important topical systems of current interest (e.g. spin labelled proteins, lipid bilayers, soft matter). 

The Figure shows an example of the variation of EPR spectral line shapes across the phase transition of the thermotropic liquid crystal 8CB doped with a paramagnetic spin probe.

an example of the variation of EPR spectral line shapes across the phase transition of the thermotropic liquid crystal 8CB doped with a paramagnetic spin probe