Key Research Interests and Expertise

The group led by Dr Vasily Oganesyan focuses on the development of theoretical and computational methods for modeling chemical and biological molecular systems and for the simulation and analysis of data from various advanced spectroscopic techniques (EPR, MCD, NIS, MuSR). Developments in theory are combined with the application of both DFT electronic structure calculation approaches and Molecular Dynamics (MD) simulations.The devised methods have been applied to analyses of metalloproteins, model bio-inorganic complexes, spin labelled proteins, spin doped liquid crystals, molecular nano-magnets and free radicals.

Vasily’s current research concerns with the application of MD modelling combined with EPR spectroscopy with spin labels and probes to different complex molecular systems. This work is based on the novel theoretical/computational approaches developed by Vasily for the prediction and analysis of EPR spectra directly from MD simulations of actual molecular structures. It was demonstrated that a unique combination of atomistic MD simulations and the sensitivity of EPR provide a new level of detail for molecular motions and order in complex systems. This MD-EPR approach simplifies the interpretation and analysis of experimental results and provides a rigorous test bed for the predictions from molecular modelling.

The group performs state-of-the-art MD simulations and apply the MD-EPR methodology to spin labelled proteins and peptides as well as to soft matter systems with doped spin probes such as liquid crystals and lipid bilayers. In order to test predictions EPR experimental measurements are carried out in a broad range of temperatures (100K<T<600K). Variable temperature EPR experiments are preformed using the Bruker digital temperature control system, available in the group and funded by EPSRC, which is interfaced with EMX spectrometer. One of the aims is to explore the changes in the order and dynamics of molecules along the phase transitions regions of various soft matter systems under different composition.

Research Funding

EPSRC
A novel generic method for prediction of spectral line shapes from Molecular Dynamics modelling: Application to EPR
VS Oganesyan
2017 - 2019
£267,040

EPSRC
Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranes
VS Oganesyan
2014 - 2019
£580,327

The Leverhulme Trust
Molecular Dynamics and EPR spectroscopy: new structural tools in Biology.
VS Oganesyan
15.11.2010-14.11.2012
£93.090

EPSRC
Bridging the gap between Molecular Dynamics and EPR: Application to Liquid Crystal Systems.
VS Oganesyan, Prof MR Wilson (Durham)
01.08.2010-30.07.2012
£354.361

EPSRC
Advanced Research Fellowship: New ways to probe chemical structure and dynamics using multi-frequency pulsed EPR.
VS Oganesyan
01.10.2004-01.10.2009
£238.566

EPSRC
VS Oganesyan
01.06.2006-01.10.2009
£97.008

EPSRC
Rotational optic lattice modes in NIS spectroscopy of molecules containing off centre iron atoms.
UA Jayasooriya and VS Oganesyan
01.10.2005-31.03.2006
£4.575

Royal Society
“NIS Spectroscopy of iron Uptake Proteins Found in Pathogenic Neisserial Bacteria”
Grant for International Outgoing Visit – collaboration with Japan
2007,
£2,580

Royal Society
International Outgoing Visit
2004,
£1,366

Research Group Membership

Senior Research Associates:

Dr Leonid Patrikeev

Dr Joanna Szala-Bilnik

Dr Robert Penfold

 

PhD Students:

Christopher Prior

Pauline Walton

 

MSc by Research students:

Dennis Cook

 

Former Group Members:

Dr Simon Tyrrell

Dr Fatima Chami

Dr Jamie Peck

Dr Andrea Catte

Egis Kuprusevicius

 

Former MChem Students:

Richard Smith

Caroline Newman

Stephen Taylor

Chris Prior

Oliver Cooper

Matt Colbear

William Glossop

Steven Goold

Linda Danilane

 

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