Faculty member Dr Vasily Oganesyan has been awarded a research grant by the Leverhulme Trust entitled: “Molecular Dynamics and EPR spectroscopy: new structural tools for biology”.

Molecular Dynamics (MD) simulations and spin label Electron Paramagnetic Resonance (EPR) are emerging as powerful and sensitive theoretical and experimental tools, respectively, in investigating structure and dynamics of complex bio-molecular systems. The grant awarded to UEA (volume of £93,090) and directed by Dr Oganesyan will fund a project involving novel approaches in MD simulations for proteins with attached spin labels. The work will focus on the development and implementation of novel efficient conformational sampling and topology schemes which are crucial for describing complex dynamics of proteins with spin labels. A new methodology will allow reliable prediction of EPR spectra from the actual structures of spin labelled proteins thus enabling prediction of sites for spin label attachment that will produce the desired levels of orientation and mobility prior to EPR experiment. This should facilitate various applications of spin label EPR by different research groups around the world aimed at the investigation of protein dynamics, conformational changes, protein-protein and protein/DNA/RNA interactions and long range distance measurements in bio-molecules. The method eventually will be widely available in the form of user friendly software.