Oganesyan, Vasily - University of East Anglia

个人简介

Vasily graduated from Moscow State University in 1993 with an MSc in physics. He undertook his PhD in biophysics at the Molecular Biology Institute in Moscow working on the theoretical analysis of spectroscopic properties of high-spin ferrous haem proteins. In 1997 he joined UEA as a postdoctoral researcher working with Prof AJ Thomson, FRS on the development and application of novel theoretical and computational methods for analysing electronic, magnetic and optical properties of transition metal centres in proteins, single molecular magnets (nanomagnets) and systems containing spin radicals. In 2004 Vasily was awarded an Advanced EPSRC Fellowship. He was awarded the Inorganic Biochemistry Discussion Group (IBDG) of the RSC Inaugural Young Investigators Award in 2006 for “for development of theory, analysis and computational methods for advanced spectroscopies with application to metal centres in proteins”. In 2007 Vasily was appointed as a Lecturer in Computational Chemistry and was promoted to Senior lecturer in 2012. In 2008 he was a Visiting Scholar at the Centre for Magnetic Resonance, the University of Queensland, Australia and in 2009 he was a Visiting Fellow at the National Institute for Advanced Industrial Science and Technology, Tsukuba, Japan. Vasily’s research interests broadly concern with the areas of chemistry and molecular biophysics which require the application of the methods of physical, theoretical and computational chemistry for analysing data from advanced spectroscopic techniques applied to molecular systems. These include Electron Paramagnetic Resonance (EPR), Magnetic Circular Dichroism (MCD), Nuclear Inelastic Scattering (NIS) and muon spectroscopy. Vasily's current research focuses on Molecular Dynamics (MD) simulations on complex molecular systems with introduced spin labels and probes and advancing theoretical/computational approaches for prediction of motional EPR spectra from MD results. This includes proteins and soft matter systems such as liquid crystals and phospholipids assemblies. Vasily’s group combines modelling work with experimental EPR.

研究领域

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

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Blagg, R. J., Lawrence, E. J., Resner, K., Oganesyan, V. S., Herrington, T. J., Ashley, A. E., Wildgoose, G. G.(2016)Exploring structural and electronic effects in three isomers of tris{bis(trifluoromethyl)phenyl}borane: Towards the combined electrochemical-frustrated Lewis pair activation of Hin Dalton Transactions45.pp. 6023-6031 Full Text UEA Repository(Article) Prior, C., Webster, L. R., Ibrahim, S. K., Wright, J. A., Alghamdi, A. F., Oganesyan, V. S., Pickett, C. J.(2016)EPR detection and characterisation of a paramagnetic Mo(III) dihydride intermediate involved in electrocatalytic hydrogen evolutionin Dalton Transactions45.pp. 2399-2403 Full Text UEA Repository(Article) Jayasooriya, U., Clayden, N., Steytler, D., Peck, J., Oganesyan, V., Khasanov, R., Scheuermann, R., Stoykov, A.(2016)Rate of Molecular Transfer of Allyl Alcohol across an AOT Surfactant Layer Using Muon Spin Spectroscopyin Langmuir32.pp. 664-672 Full Text UEA Repository(Article) Arthurs, R. A., Ismail, M., Prior, C. C., Oganesyan, V. S., Horton, P. N., Coles, S. J., Richards, C. J.(2016)Enantiopure Ferrocene-Based Planar-Chiral Iridacycles: Stereospecific Control of Iridium-Centred Chiralityin Chemistry - A European Journal22.pp. 3065-3072 Full Text UEA Repository(Article) Oganesyan, V.(2015)Computational approaches for simulating motional EPR spectraRoyal Society of Chemistrypp. 32-61ISBN 978-1-84973-981-8 Full Text(Chapter (peer-reviewed))Day, D., Dann, T., Hughes, D., Oganesyan, V., Steverding, D., Wildgoose, G.(2014)Cymantrene–Triazole "Click" Products: Structural Characterization and Electrochemical Propertiesin Organometallics33.pp. 4687–4696 Full Text UEA Repository(Article) Lawrence, E., Oganesyan, V., Hughes, D., Ashley, A., Wildgoose, G.(2014)An Electrochemical Study of Frustrated Lewis Pairs: A Metal-free Route to Hydrogen Oxidationin Journal of the American Chemical Society136.pp. 6031-6036 Full Text UEA Repository(Article) Lawrence, E., Oganesyan, V., Wildgoose, G., Ashley, A.(2013)Exploring the fate of the tris(pentafluorophenyl)borane radical anion in weakly coordinating solventsin Dalton Transactions42.pp. 782-789 Full Text UEA Repository(Article) Tyrrell, S., Oganesyan, V. S.(2013)Simulation of electron paramagnetic resonance spectra of spin-labeled molecules from replica-exchange molecular dynamicsin Physical Review E88. Full Text UEA Repository(Article) Gopee, H., Cammidge, A. N., Oganesyan, V. S.(2013)Probing Columnar Discotic Liquid Crystals by EPR Spectroscopy with a Rigid-Core Nitroxide Spin Probein Angewandte Chemie International Edition52.pp. 8917-8920 Full Text UEA Repository(Article) Van Wonderen, J. H., Oganesyan, V. S., Watmough, N. J., Richardson, D. J., Thomson, A. J., Cheesman, M. R.(2013)Unexpected weak magnetic exchange coupling between haem and non-haem iron in the catalytic site of nitric oxide reductase (NorBC) from Paracoccus denitrificans.in Biochemical Journal451.pp. 389-394 Full Text UEA Repository(Article) Coles, M., Peck, J., Oganesyan, V., Andrews, D.(2012)Failure of the two-level and sum over states methods in nonlinear optics, demonstrated by ab initio methods Full Text UEA Repository(Paper)Chami, F., Wilson, M. R., Oganesyan, V. S.(2012)Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystalin Soft Matter8.pp. 6823-6833 Full Text UEA Repository(Article) Jayasooriya, U. A., Peck, J. N., Elaine Barclay, J., Hardy, S. M., Chumakov, A. I., Evans, D. J., Pickett, C. J., Oganesyan, V. S.(2011)Nuclear inelastic scattering spectroscopy of tris(acetylacetonate)iron(III); A vibrational probe via the iron atomin Chemical Physics Letters518.pp. 119-123 Full Text UEA Repository(Article) Coles, M., Peck, J., Oganesyan, V., Andrews, D.(2011)Assessing limitations to the two-level approximation in nonlinear optics for organic chromophores by ab initio methods Full Text UEA Repository(Paper)Crack, J., Smith, L., Stapleton, M., Peck, J., Watmough, N., Buttner, M., Buxton, R., Green, J., Oganesyan, V., Thomson, A., Le Brun, N.(2011)Mechanistic Insight into the Nitrosylation of the [4Fe−4S] Cluster of WhiB-like Proteinsin Journal of the American Chemical Society133.pp. 1112-1121 Full Text UEA Repository(Article) Kuprusevicius, E., White, G., Oganesyan, V.(2011)Prediction of nitroxide spin label EPR spectra from MD trajectories: application to myoglobinin Faraday Discussions148.pp. 283 Full Text UEA Repository(Article) Oganesyan, V. S.(2011)A general approach for prediction of motional EPR spectra from Molecular Dynamics (MD) simulations: application to spin labelled proteinin Physical Chemistry Chemical Physics13.pp. 4724-4737 Full Text UEA Repository(Article) Jablonskytė, A., Wright, J. A., Fairhurst, S. A., Peck, J. N. T., Ibrahim, S. K., Oganesyan, V. S., Pickett, C. J.(2011)Paramagnetic Bridging Hydrides of Relevance to Catalytic Hydrogen Evolution at Metallosulfur Centersin Journal of the American Chemical Society133.pp. 18606-18609 Full Text UEA Repository(Article) Bradshaw, D., Peck, J., Oganesyan, V., Andrews, D. L.(2010)Optically controlled energy transfer in stacked and coplanar polycyclic chromophoresin The Journal of Physical Chemistry Letters1.pp. 2705-2708 Full Text UEA Repository(Article)