Biography

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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

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

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.
DOI: 10.1021/ja2087536

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
DOI: 10.1002/chem.201001439

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/j.sbi.2010.06.006,

Career History

  • 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)  

All Publications

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Oganesyan, V. S., Chami, F., White, G. F., Thomson, A. J.

(2017)

A combined EPR and MD simulation study of a nitroxyl spin label with restricted internal mobility sensitive to protein dynamics,

in Journal of Magnetic Resonance

274

pp. 24–35

Full Text UEA Repository

(Article)

(Published)


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 H2,

in Dalton Transactions

45

(14)

pp. 6023-6031

Full Text UEA Repository

(Article)

(Published)


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 evolution,

in Dalton Transactions

45

(6)

pp. 2399-2403

Full Text UEA Repository

(Article)

(Published)


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 spectroscopy,

in Langmuir

32

(3)

pp. 664-672

Full Text UEA Repository

(Article)

(Published)


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 Chirality,

in Chemistry - A European Journal

22

(9)

pp. 3065-3072

Full Text UEA Repository

(Article)

(Published)


Wright, J. A., Peck, J. N. T., Cottrell, S. P., Jablonskyte, A., Oganesyan, V. S., Pickett, C. J., Jayasooriya, U. A.

(2016)

Muonium Chemistry at Diiron Subsite Analogues of [FeFe]-Hydrogenase,

in Angewandte Chemie International Edition

55

(47)

pp. 14580–14583

Full Text UEA Repository

(Article)

(Published)


Serrano, P. N., Wang, H., Crack, J. C., Prior, C., Hutchings, M. I., Thomson, A. J., Kamali, S., Yoda, Y., Zhao, J., Hu, M. Y., Alp, E. E., Oganesyan, V. S., Le Brun, N. E., Cramer, S. P.

(2016)

Nitrosylation of Nitric-Oxide-Sensing Regulatory Proteins Containing [4Fe-4S] Clusters Gives Rise to Multiple Iron-Nitrosyl Complexes,

in Angewandte Chemie International Edition

55

(47)

Full Text UEA Repository

(Article)

(Published)


Catte, A., Girych, M., Javanainen, M., Loison, C., Melcr, J., Miettinen, M. S., Monticelli, L., Määttä, J., Oganesyan, V. S., Ollila, O. H. S., Tynkkynen, J., Vilov, S.

(2016)

Molecular electrometer and binding of cations to phospholipid bilayers,

in Physical Chemistry Chemical Physics

18

pp. 32560-32569

Full Text UEA Repository

(Article)

(Published)


Oganesyan, V.

(2015)

Computational approaches for simulating motional EPR spectra,

in Electron Paramagnetic Resonance.

Royal Society of Chemistry

pp. 32-61

ISBN 978-1-84973-981-8

Full Text

(Chapter (peer-reviewed))

(Published)


Day, D., Dann, T., Hughes, D., Oganesyan, V., Steverding, D., Wildgoose, G.

(2014)

Cymantrene–Triazole "Click" Products: Structural Characterization and Electrochemical Properties,

in Organometallics

33

(18)

pp. 4687–4696

Full Text UEA Repository

(Article)

(Published)


Lawrence, E., Oganesyan, V., Hughes, D., Ashley, A., Wildgoose, G.

(2014)

An Electrochemical Study of Frustrated Lewis Pairs: A Metal-free Route to Hydrogen Oxidation,

in Journal of the American Chemical Society

136

(16)

pp. 6031-6036

Full Text UEA Repository

(Article)

(Published)


Lawrence, E., Oganesyan, V., Wildgoose, G., Ashley, A.

(2013)

Exploring the fate of the tris(pentafluorophenyl)borane radical anion in weakly coordinating solvents,

in Dalton Transactions

42

pp. 782-789

Full Text UEA Repository

(Article)

(Published)


Tyrrell, S., Oganesyan, V. S.

(2013)

Simulation of electron paramagnetic resonance spectra of spin-labeled molecules from replica-exchange molecular dynamics,

in Physical Review E

88

(4)

article no. 042701

Full Text UEA Repository

(Article)

(Published)


Gopee, H., Cammidge, A. N., Oganesyan, V. S.

(2013)

Probing Columnar Discotic Liquid Crystals by EPR Spectroscopy with a Rigid-Core Nitroxide Spin Probe,

in Angewandte Chemie International Edition

52

(34)

pp. 8917-8920

Full Text UEA Repository

(Article)

(Published)


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 Journal

451

(3)

pp. 389-394

Full Text UEA Repository

(Article)

(Published)


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)

(Published)


Chami, F., Wilson, M. R., Oganesyan, V. S.

(2012)

Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal,

in Soft Matter

8

(25)

pp. 6823-6833

Full Text UEA Repository

(Article)

(Published)


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 atom,

in Chemical Physics Letters

518

pp. 119-123

Full Text UEA Repository

(Article)

(Published)


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)

(Published)


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 Proteins,

in Journal of the American Chemical Society

133

(4)

pp. 1112-1121

Full Text UEA Repository

(Article)

(Published)


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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

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
10.01.2014-09.01.2018
£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 Andrea Catte

Dr Leonid Patrikeev

 

PhD Students:

Christopher Prior

Pauline Walton

 

Former Group Members:

Dr Simon Tyrrell

Dr Fatima Chami

Dr Jamie Peck

Egis Kuprusevicius

 

Former MChem Students:

Richard Smith

Caroline Newman

Stephen Taylor

Chris Prior

Oliver Cooper

Matt Colbear

William Glossop

Steven Goold

Linda Danilane

 

Teaching Interests

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

External Activities and Indicators of Esteem

  • 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

2013

  • 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”.

2012

  • 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.

2011

  • 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.

2010

  • “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”.

2009

  • 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”.

2008

  • 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”.

2006

  • “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.

Administrative Posts

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