Projects per year
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.
Gopee H., Cammidge A.N., and Oganesyan V.S.
Probing Columnar Discotic Liquid Crystals by EPR Spectroscopy with a Rigid-Core Nitroxide Spin Probe
Angew. Chem. Int. Ed., 52, 34, 8917, 2013
Chami, F., Wilson, M.R. and Oganesyan, V.S
Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal
Soft Matter, 8 (25), 2823-2833, 2012
A general approach for prediction of motional EPR spectra from Molecular Dynamics (MD) simulations: application to spin labelled protein
Phys. Chem. Chem. Phys., 13 (10), 4724-4731., 2011
Kuprusevicius E., White G.F. and Oganesyan V.S.
Prediction of nitroxide spin label EPR spectra from MD trajectories: application to Myoglobin
Faraday Discuss., 148, 283-298, 2011, (selected as Hot Article)
A. Jablonskytė, J.A. Wright, S.A. Fairhurst, J.N.T. Peck, S.K. Ibrahim, V.S. Oganesyan and C.J. Pickett
Paramagnetic Bridging Hydrides of Relevance to Catalytic Hydrogen Evolution at Metallo-sulfur Centers.
J. Am. Chem. Soc., 133 (46), 18606-9, 2011.
Kuprusevicius E., Edge R., Gopee H., Cammidge A.N., McInnes E.J.L., Wilson M.R., and Oganesyan V.S.
Prediction of EPR spectra of liquid crystals with doped spin probes from fully atomistic MD simulations: Exploring molecular order and dynamics at the phase transition
Chem. Eur. J., 16, (38), 11558-11562, 2010.
Oganesyan V.S.*, Kuprusevicius E., Gopee H., Cammidge A.N. and Wilson M.R.
Electron paramagnetic resonance spectra simulation directly from molecular dynamics trajectories of a liquid crystal with a doped paramagnetic spin probe
Phys. Rev. Lett., 102, 013005, 2009.
McMaster J. and Oganesyan V.S.
Magnetic Circular Dichroism Spectroscopy as a Probe of the Structures of the Metal Sites in Metalloproteins
Current Opinion. Struct. Biol., 20 (5), 615-622, 2010.
- 2017- Reader in Computational Chemistry, School of Chemistry, University of East Anglia
- 2012- Senior Lecturer in Computational Chemistry, School of Chemistry, University of East Anglia
- 2007-2012 Lecturer in Computational Chemistry, School of Chemistry, University of East Anglia
- 2004-2009 EPSRC Advanced Research Fellow, School of Chemical Sciences & Pharmacy, University of East Anglia
- 2000-2004 Senior Research Fellow, School of Chemical Sciences and Pharmacy, UEA
- 1997-2000 Postdoctoral researcher, School of Chemical Sciences and Pharmacy, UEA, supervisor Prof. A.J. Thomson)
A broad range of topics in Physical, Theoretical and Computational chemistry.
- Committee Member of the British Liquid Crystal Society since 2012
- Invited member of the international evaluation Committee for the French evaluation agency for research and higher education (AERES) - 2010
- Invited international reviewer to Icelandic Research Fund - 2010 to 11
- EPSRC Peer Review College Member since 2006
- EPSRC Panel member - 2013
- Grant Reviewer for numerous grant proposals and final reports to the EPSRC
- Selected participant by the Royal Society in the Royal Society MP-Scientist Pairing Scheme - 2006
- PhD Examiner for the University of Queensland, Australia (2010) and the Durham University, UK (2011)
Selected invited talks
- Graduate School of Human and Environmental Studies, Kyoto University, Japan, “Bringing together EPR spectroscopy with spin probes and computer modelling: A tool to study complex molecular systems”.
- 24th International Liquid Crystal Conference, “Bridging the gap between Molecular Dynamics simulations and EPR spectroscopy: A novel tool to study Liquid Crystals”, Mainz, Germany.
- Centre of Molecular Materials for Photonics and Electronics (CMMPE), “Bridging the gap between Molecular Dynamics simulations and EPR spectroscopy: A novel tool to study complex molecular systems”, University of Cambridge, UK.
- 1st Annual Conference and EXPO of AnalytiX-2012, “Application of Electron Paramagnetic Resonance with Nitroxide Spin Probes to Biopolymers and Liquid Crystals”, Beijing, China.
- Liquid Crystal Modelling and Display Applications Workshop, “Coarse-grained and atomistic simulations of Liquid Crystals: Bridging the gap between Molecular Dynamics and Experiment”, Oxford, UK.
- The 44th Annual International Meeting of the ESR Spectroscopy Group of the Royal Society of Chemistry, MD simulation of spin labelled yeast iso-1 cytochrome c protein: a tool for predicting the EPR, York, UK.
- 25th British Liquid Crystal Society Annual Conference, “Prediction of EPR spectra of liquid crystals with doped spin probes from MD simulations: Exploring molecular order and dynamics at the phase transition”, Nottingham, UK.
- “Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry”, Faraday Discussion: 148, Nottingham, UK, “Prediction of nitroxide spin label EPR spectra from MD trajectories: application to Myoglobin”.
- “The 43st International Meeting of the EPR Group, Cardiff, UK, “Prediction of motional EPR spectra from Molecular Dynamics”.
- Institute of Food Research, Norwich, UK, “Predicting Spectroscopic properties from Molecular Dynamics simulations: Examples with EPR and spin labels”.
- Department of Biophysics, Nagoya University, Japan, “Prediction of EPR spectra of spin labelled molecular systems directly from Molecular Dynamics simulations”.
- Research Institute for Computational Sciences, AIST, Tsukuba, Japan, “Prediction of EPR spectra of spin labelled molecular systems directly from Molecular Dynamics simulations”.
- Centre for Interdisciplinary Mathematical Research Seminars, School of Mathematics, UEA, UK, “Predicting Spectroscopic properties of complex molecular systems prior to actual Experiment: Example using Molecular Dynamics simulations”.
- “5th International conference on nitroxide radicals”, Ancona, Italy. “A novel method for the simulation of spin label EPR spectra directly from Molecular Dynamics calculations”.
- “6th Asia Pacific EPR/ESR Symposium”, Cairns, Australia”. “What can we learn from the “dialog” between the active site and the radical in a metalloprotein”.
- “6th Asia Pacific EPR/ESR Symposium”, Cairns, Australia”. “A novel approach to the simulation of spin label EPR spectra directly from Molecular Dynamics trajectory”, Keynote lecture.
- School of Physics, University of Osnabrueck, Germany. “A novel approach to the simulation of spin label EPR spectra directly from Molecular Dynamics trajectory
- “The 41st International Meeting of the EPR Group, London, UK, “A novel approach to the simulation of spin label EPR spectra from a single truncated dynamical trajectory”.
- “39th Annual International Meeting of the RSC Electron Spin Resonance Group”, Edinburgh, UK, “Advanced spectroscopic methods in bioinorganic chemistry: A theoretical insight”, RSC award lecture.
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.
A novel generic method for prediction of spectral line shapes from Molecular Dynamics modelling: Application to EPR
2017 - 2019
Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranes
2014 - 2019
The Leverhulme Trust
Molecular Dynamics and EPR spectroscopy: new structural tools in Biology.
Bridging the gap between Molecular Dynamics and EPR: Application to Liquid Crystal Systems.
VS Oganesyan, Prof MR Wilson (Durham)
Advanced Research Fellowship: New ways to probe chemical structure and dynamics using multi-frequency pulsed EPR.
Rotational optic lattice modes in NIS spectroscopy of molecules containing off centre iron atoms.
UA Jayasooriya and VS Oganesyan
“NIS Spectroscopy of iron Uptake Proteins Found in Pathogenic Neisserial Bacteria”
Grant for International Outgoing Visit – collaboration with Japan
International Outgoing Visit
- Member of the School Exam Board (since 2009)
- Member of the School Teaching Executive Committee (since 2010)
Research Group Membership
Senior Research Associates:
Dr Leonid Patrikeev
Dr Joanna Szala-Bilnik
Dr Robert Penfold
MSc by Research students:
Former Group Members:
Dr Simon Tyrrell
Dr Fatima Chami
Dr Jamie Peck
Dr Andrea Catte
Former MChem Students:
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- 7 Finished
1/10/10 → 27/06/13
Bridging the gap between Molecular Dynamics and EPR spectroscopy: Application to Liquid Crystal systems
Oganesyan, V. & Wilson, M.
1/07/10 → 30/12/12
DEER and RIDME Measurements of the Nitroxide-Spin Labelled Copper-Bound Amine Oxidase Homodimer from Arthrobacter GlobiformisRussell, H., Stewart, R., Prior, C., Oganesyan, V. S., Gaule, T. G. & Lovett, J. E., 29 Mar 2021, In : Applied Magnetic Resonance.
Research output: Contribution to journal › ArticleOpen AccessFile4 Downloads (Pure)
White, G., Prior, C., Mills, S. J., Baker, K., Whitfield, H., Riley, A. M., Oganesyan, V. S., Potter, B. V. L. & Brearley, C. A., 12 Mar 2020, In : ACS Medicinal Chemistry Letters. 11, 3, p. 309-315 7 p.
Research output: Contribution to journal › ArticleOpen AccessFile1 Citation (Scopus)7 Downloads (Pure)
Cobalt-based molecular electrocatalysis of nitrile reduction: evolving sustainability beyond hydrogenChild, S., Raychev, R., Moss, N., Howchen, B., Horton, P. N., Prior, C., Oganesyan, V. & Fielden, J., 14 Jul 2019, In : Dalton Transactions. 48, 26, p. 9576-9580
Research output: Contribution to journal › ArticleOpen AccessFile1 Citation (Scopus)25 Downloads (Pure)
All-atom Molecular Dynamics simulations of spin labelled double and single-strand DNA for EPR studiesPrior, C. C., Danilane, L. & Oganesyan, V. S., 21 May 2018, In : Physical Chemistry Chemical Physics. 20, 19, p. 13461-13472
Research output: Contribution to journal › ArticleOpen AccessFile7 Citations (Scopus)11 Downloads (Pure)
Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics studyCatte, A., Wilson, M. R., Walker, M. & Oganesyan, V. S., 21 Apr 2018, In : Soft Matter. 14, 15, p. 2796-2807 12 p.
Research output: Contribution to journal › ArticleOpen AccessFile7 Citations (Scopus)11 Downloads (Pure)