Personal profile


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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.


Selected publications

Thermoelectric enhancement in single organic radical molecules, Hurtado-Gallego, J., Sangtarash, S., Davidson, R., Rincón-García, L., Daaoub, A., Rubio-Bollinger, G., Lambert, C. J., Oganesyan, V. S., Bryce, M. R., Agraït, N. & Sadeghi, H., Nano Letters, 22, 3, 948-95, 2022, DOI: 10.1021/acs.nanolett.1c03698

DEER and RIDME measurements of the nitroxide-spin labelled copper-bound amine oxidase homodimer from Arthrobacter Globiformis, Russell, H., Stewart, R., Prior, C., Oganesyan, V. S., Gaule, T. G. & Lovett, J. E., Applied Magnetic Resonance. 52, 8, 995–1015, 2021, DOI: 10.1007/s00723-021-01321-6

EPR spectroscopy and molecular dynamics modelling: a combined approach to study liquid crystals. Oganesyan, V. S., Liquid Crystals, 45, 13-15, 2139-2157, 2018, DOI: 10.1080/02678292.2018.1508767

Direct prediction of EPR spectra from lipid bilayers: Understanding structure and dynamics in biological membranes, Catte, A., White, G. F., Wilson, M. R. & Oganesyan, V. S.,  ChemPhysChem. 19, 17, 2183-2193, 2018, DOI: 10.1002/cphc.201800386

Prediction of EPR spectra of lyotropic liquid crystals using a combination of molecular dynamics simulations and the model-free approach, Prior, C. and Oganesyan, V. S., Chemistry - A European Journal, 23, 53, 13192–13204, 2017, DOI: 10.1002/chem.201702682

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
DOI: 10.1002/anie.201303194

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
DOI: 10.1039/c2sm25429h

Oganesyan V.S.
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 
DOI: 10.1039/C0CP01068E

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) 
DOI: 10.1039/C004855K

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.
DOI: 10.1103/PhysRevLett.102.013005

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.
DOI: 10.1016/,

Computational approaches for simulating motional EPR spectra, Oganesyan, V. S., Electron Paramagnetic Resonance. Gilbert, B., Chechik, V. & Murphy, D. (eds.). Royal Society of Chemistry, Vol. 24. p. 32-61, 2015, DOI: 10.1039/9781782620280


  • 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)  

Teaching Interests

A broad range of topics in Physical, Theoretical  and Computational chemistry.

Key Research Interests

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

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

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

The Leverhulme Trust
Molecular Dynamics and EPR spectroscopy: new structural tools in Biology.
VS Oganesyan

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.
VS Oganesyan

VS Oganesyan

Rotational optic lattice modes in NIS spectroscopy of molecules containing off centre iron atoms.
UA Jayasooriya and VS Oganesyan

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

Royal Society
International Outgoing Visit

Administrative Posts

  • Member of the School Exam Board (since 2009)
  • Member of the School Teaching Executive Committee (since 2010)

Research Group or Lab 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



  • Science (General)
  • Theoretical and computational chemistry
  • Soft matter
  • Electron Paramagnetic Resonance (EPR)
  • Spin labelled proteins
  • Molecular modelling
  • Molecular Dynamics simulations
  • Electronic structure calculations

Collaborations and top research areas from the last five years

Recent external collaboration on country/territory level. Dive into details by clicking on the dots or