Items where Author is "Oganesyan, Vasily"

Article

Catte, Andrea and Oganesyan, Vasily (2025) Predicting and interpreting EPR spectra of POPC lipid bilayers with transmembrane α-helical peptides from all-atom Molecular Dynamics simulations. Physical Chemistry Chemical Physics. ISSN 1463-9076

Erastova, Valentina, Evans, Ivana R., Glossop, William N., Guryel, Songül, Hodgkinson, Paul, Kerr, Hannah E., Oganesyan, Vasily S., Softley, Lorna K., Wickins, Helen M. and Wilson, Mark R. (2024) Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation. Journal of the American Chemical Society, 146 (27). 18360–18369. ISSN 0002-7863

Hurtado-Gallego, Juan, Sangtarash, Sara, Davidson, Ross, Rincón-García, Laura, Daaoub, Abdalghani, Rubio-Bollinger, Gabino, Lambert, Colin J., Oganesyan, Vasily S., Bryce, Martin R., Agraït, Nicolás and Sadeghi, Hatef (2022) Thermoelectric enhancement in single organic radical molecules. Nano Letters, 22 (3). pp. 948-953. ISSN 1530-6984

Russell, Hannah, Stewart, Rachel, Prior, Christopher, Oganesyan, Vasily S., Gaule, Thembaninkosi G. and Lovett, Janet E. (2021) DEER and RIDME measurements of the nitroxide-spin labelled copper-bound amine oxidase homodimer from Arthrobacter Globiformis. Applied Magnetic Resonance, 52 (8). 995–1015. ISSN 0937-9347

White, Gaye, Prior, Christopher, Mills, Stephen J., Baker, Kendall, Whitfield, Hayley, Riley, Andrew M., Oganesyan, Vasily S., Potter, Barry V. L. and Brearley, Charles A. (2020) Regioisomeric family of novel fluorescent substrates for SHIP2. ACS Medicinal Chemistry Letters, 11 (3). pp. 309-315. ISSN 1948-5875

Child, Simon, Raychev, Radoslav, Moss, Nathan, Howchen, Benjamin, Horton, Peter N., Prior, Christopher, Oganesyan, Vasily and Fielden, John (2019) Cobalt-based molecular electrocatalysis of nitrile reduction: evolving sustainability beyond hydrogen. Dalton Transactions, 48 (26). pp. 9576-9580. ISSN 1477-9226

Oganesyan, Vasily S. (2018) EPR spectroscopy and molecular dynamics modelling: a combined approach to study liquid crystals. Liquid Crystals, 45 (13-15). pp. 2139-2157. ISSN 0267-8292

Arthurs, Ross A., Prior, Christopher C., Hughes, David L., Oganesyan, Vasily S. and Richards, Christopher J. (2018) Enantiopure planar chiral and chiral-at-metal iridacycles derived from bulky cobalt sandwich complexes. Organometallics, 37 (22). pp. 4204-4212. ISSN 0276-7333

Catte, Andrea, White, Gaye F., Wilson, Mark R. and Oganesyan, Vasily S. (2018) Direct prediction of EPR spectra from lipid bilayers: Understanding structure and dynamics in biological membranes. ChemPhysChem, 19 (17). pp. 2183-2193. ISSN 1439-4235

Prior, Christopher C., Danilane, Linda and Oganesyan, Vasily S. (2018) All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies. Physical Chemistry Chemical Physics, 20 (19). pp. 13461-13472. ISSN 1463-9076

Catte, Andrea, Wilson, Mark R., Walker, Martin and Oganesyan, Vasily S. (2018) Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study. Soft Matter, 14 (15). pp. 2796-2807. ISSN 1744-683X

Prior, Christopher and Oganesyan, Vasily (2017) Prediction of EPR spectra of lyotropic liquid crystals using a combination of molecular dynamics simulations and the model-free approach. Chemistry - A European Journal, 23 (53). 13192–13204. ISSN 0947-6539

Oganesyan, Vasily S., Chami, Fatima, White, Gaye F. and Thomson, Andrew J. (2017) A combined EPR and MD simulation study of a nitroxyl spin label with restricted internal mobility sensitive to protein dynamics. Journal of Magnetic Resonance, 274. 24–35. ISSN 1090-7807

Catte, Andrea, Girych, Mykhailo, Javanainen, Matti, Loison, Claire, Melcr, Josef, Miettinen, Markus S., Monticelli, Luca, Määttä, Jukka, Oganesyan, Vasily S., Ollila, O. H. Samuli, Tynkkynen, Joona and Vilov, Sergey (2016) Molecular electrometer and binding of cations to phospholipid bilayers. Physical Chemistry Chemical Physics, 18. pp. 32560-32569. ISSN 1463-9076

Serrano, Pauline N., Wang, Hongxin, Crack, Jason C., Prior, Christopher, Hutchings, Matthew I., Thomson, Andrew J., Kamali, Saeed, Yoda, Yoshitaka, Zhao, Jiyong, Hu, Michael Y., Alp, Ercan E., Oganesyan, Vasily S., Le Brun, Nick E. and Cramer, Stephen P. (2016) Nitrosylation of nitric-oxide-sensing regulatory proteins containing [4Fe-4S] clusters gives rise to multiple iron-nitrosyl complexes. Angewandte Chemie-International Edition, 55 (47). 14575–14579. ISSN 1433-7851

Wright, Joseph A., Peck, Jamie N. T., Cottrell, Stephen P., Jablonskyte, Ausra, Oganesyan, Vasily S., Pickett, Christopher J. and Jayasooriya, Upali A. (2016) Muonium chemistry at diiron subsite analogues of [FeFe]-hydrogenase. Angewandte Chemie-International Edition, 55 (47). 14580–14583. ISSN 1433-7851

Blagg, Robin J., Lawrence, Elliot J., Resner, Katie, Oganesyan, Vasily S., Herrington, Thomas J., Ashley, Andrew E. and Wildgoose, Gregory 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. Dalton Transactions, 45 (14). pp. 6023-6031. ISSN 1477-9226

Arthurs, Ross A., Ismail, Muhammad, Prior, Christopher C., Oganesyan, Vasily S., Horton, Peter N., Coles, Simon J. and Richards, Christopher J. (2016) Enantiopure ferrocene-based planar-chiral iridacycles: Stereospecific control of iridium-centred chirality. Chemistry - A European Journal, 22 (9). pp. 3065-3072. ISSN 0947-6539

Prior, Christopher, Webster, Lee R., Ibrahim, Saad K., Wright, Joseph A., Alghamdi, Ali F., Oganesyan, Vasily S. and Pickett, Christopher J. (2016) EPR detection and characterisation of a paramagnetic Mo(III) dihydride intermediate involved in electrocatalytic hydrogen evolution. Dalton Transactions, 45 (6). pp. 2399-2403. ISSN 1477-9226

Jayasooriya, Upali, Clayden, Nigel, Steytler, David, Peck, Jamie, Oganesyan, Vasily, Khasanov, Rustem, Scheuermann, Robert and Stoykov, Alexey (2016) Rate of molecular transfer of allyl alcohol across an AOT surfactant layer using muon spin spectroscopy. Langmuir, 32 (3). pp. 664-672. ISSN 0743-7463

Oganesyan, Vasily S. (2014) The 28th British Liquid Crystal Society Annual Meeting 2014 in Durham. Liquid Crystals Today, 23 (4). pp. 82-87. ISSN 1358-314X

Lawrence, Elliot J., Oganesyan, Vasily S., Hughes, David L., Ashley, Andrew E. and Wildgoose, Gregory G. (2014) An electrochemical study of frustrated Lewis pairs: A metal-free route to hydrogen oxidation. Journal of the American Chemical Society, 136 (16). pp. 6031-6036. ISSN 0002-7863

Day, David, Dann, Thomas, Hughes, David, Oganesyan, Vasily, Steverding, Dietmar and Wildgoose, Gregory (2014) Cymantrene–triazole "click" products: Structural characterization and electrochemical properties. Organometallics, 33 (18). 4687–4696. ISSN 0276-7333

Tyrrell, S. and Oganesyan, V. S. (2013) Simulation of electron paramagnetic resonance spectra of spin-labeled molecules from replica-exchange molecular dynamics. Physical Review E, 88 (4). ISSN 1539-3755

Gopee, Hemant, Cammidge, Andrew N. and Oganesyan, Vasily S. (2013) Probing columnar discotic liquid crystals by EPR spectroscopy with a rigid-core nitroxide spin probe. Angewandte Chemie-International Edition, 52 (34). pp. 8917-8920. ISSN 1433-7851

Van Wonderen, Jessica H, Oganesyan, Vasily S, Watmough, Nick J, Richardson, David J, Thomson, Andrew J and Cheesman, Myles 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. Biochemical Journal, 451 (3). pp. 389-394. ISSN 0264-6021

Lawrence, Elliot J., Oganesyan, Vasily, Wildgoose, Gregory G. and Ashley, Andrew E. (2013) Exploring the fate of the tris(pentafluorophenyl)borane radical anion in weakly coordinating solvents. Dalton Transactions, 42 (3). pp. 782-789. ISSN 1477-9234

Chami, F., Wilson, M. R. and Oganesyan, V. S. (2012) Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal. Soft Matter, 8 (25). pp. 6823-6833. ISSN 1744-683X

Jayasooriya, Upali A., Peck, Jamie N. T., Elaine Barclay, J., Hardy, Sinead M., Chumakov, Aleksandr I., Evans, David J., Pickett, Christopher J. and Oganesyan, Vasily S. (2011) Nuclear inelastic scattering spectroscopy of tris(acetylacetonate)iron(III); A vibrational probe via the iron atom. Chemical Physics Letters, 518. pp. 119-123.

Jablonskytė, Aušra, Wright, Joseph A., Fairhurst, Shirley A., Peck, Jamie N. T., Ibrahim, Saad K., Oganesyan, Vasily S. and Pickett, Christopher J. (2011) Paramagnetic bridging hydrides of relevance to catalytic hydrogen evolution at metallosulfur centers. Journal of the American Chemical Society, 133 (46). pp. 18606-18609. ISSN 0002-7863

Crack, Jason C., Smith, Laura J., Stapleton, Melanie R., Peck, Jamie, Watmough, Nicholas J., Buttner, Mark J., Buxton, Roger S., Green, Jeffrey, Oganesyan, Vasily S., Thomson, Andrew J. and Le Brun, Nick E. (2011) Mechanistic insight into the nitrosylation of the [4Fe−4S] cluster of WhiB-like proteins. Journal of the American Chemical Society, 133 (4). pp. 1112-1121. ISSN 0002-7863

Kuprusevicius, Egidijus, White, Gaye and Oganesyan, Vasily S. (2011) Prediction of nitroxide spin label EPR spectra from MD trajectories: Application to myoglobin. Faraday Discussions, 148. pp. 283-298.

Oganesyan, V. S. (2011) A general approach for prediction of motional EPR spectra from Molecular Dynamics (MD) simulations: application to spin labelled protein. Physical Chemistry Chemical Physics, 13 (10). pp. 4724-4737. ISSN 1463-9076

Bradshaw, David S., Peck, Jamie N. T., Oganesyan, Vasily S. and Andrews, David L. (2010) Optically controlled energy transfer in stacked and coplanar polycyclic chromophores. The Journal of Physical Chemistry Letters, 1 (18). pp. 2705-2708. ISSN 1948-7185

Turrell, Peter J., Wright, Joseph A., Peck, Jamie N. T., Oganesyan, Vasily S. and Pickett, Christopher J. (2010) The third hydrogenase: A ferracyclic carbamoyl with close structural analogy to the active site of Hmd. Angewandte Chemie-International Edition, 49 (41). pp. 7508-7511. ISSN 1433-7851

Kuprusevicius, Egidisus, Edge, Ruth, Gopee, Hemant, Cammidge, Andrew N., McInnes, Eric J. L., Wilson, Mark R. and Oganesyan, Vasily S. (2010) Prediction of EPR spectra of liquid crystals with doped spin probes from fully atomistic molecular dynamics simulations: Exploring molecular order and dynamics at the phase transition. Chemistry - A European Journal, 16 (38). pp. 11558-11562. ISSN 0947-6539

McMaster, Jonathan and Oganesyan, Vasily S. (2010) Magnetic circular dichroism spectroscopy as a probe of the structures of the metal sites in metalloproteins. Current Opinion in Structural Biology, 20 (5). pp. 615-622.

Oganesyan, Vasily, White, Gaye, Field, Sarah, Marritt, Sophie, Gennis, Robert B., Yap, Lai Lai and Thomson, Andrew J. (2010) Nitroxide spin labels as EPR reporters of the relaxation and magnetic properties of the heme–copper site in cytochrome bo 3, E. coli. JBIC Journal of Biological Inorganic Chemistry, 15 (8). pp. 1255-1264. ISSN 0949-8257

Oganesyan, V. S., Kuprusevicius, E., Gopee, H., Cammidge, A. N. and Wilson, M. R. (2009) Electron paramagnetic resonance spectra simulation directly from molecular dynamics trajectories of a liquid crystal with a doped paramagnetic spin probe. Physical Review Letters, 102 (1). ISSN 0031-9007

Wilson, Polly A., Wright, Joseph A., Oganesyan, Vasily S., Lancaster, Simon J. and Bochmann, Manfred (2008) Structural characterization of a cationic zirconocene dimethylaniline complex and related catalytically relevant species. Organometallics, 27 (23). pp. 6371-6374. ISSN 1520-6041

Oganesyan, V. S. (2007) A novel approach to the simulation of nitroxide spin label EPR spectra from a single truncated dynamical trajectory. Journal of Magnetic Resonance, 188 (2). pp. 196-205.

van Wonderen, Jessica H., Knight, Christopher, Oganesyan, Vasily S., George, Simon J., Zumft, Walter G. and Cheesman, Myles R. (2007) Activation of the cytochrome cd(1) nitrite reductase from Paracoccus pantotrophus - Reaction of oxidized enzyme with substrate drives a ligand switch at heme c. Journal of Biological Chemistry, 282. pp. 28207-28215. ISSN 0021-9258

White, G. F., Ottignon, L., Georgiou, T., Kleanthous, C., Moore, G. R., Thomson, A. J. and Oganesyan, V. S. (2007) Analysis of nitroxide spin label motion in a protein-protein complex using multiple frequency EPR spectroscopy. Journal of Magnetic Resonance, 185 (2). pp. 191-203. ISSN 1090-7807

White, Gaye F., Field, Sarah, Marritt, Sophie, Oganesyan, Vasily S., Gennis, Robert B., Yap, Lai Lai, Katsonouri, Andromachi and Thomson, Andrew J. (2007) An EPR spin label study of the quinol oxidase, E. coli cytochrome bo3: A search for redox induced conformational changes:A search for redox induced conformational changes. Biochemistry, 46 (9). pp. 2355-2363. ISSN 0006-2960

Oganesyan, Vasily, Cheesman, M. R. and Thomson, Andrew (2007) Magnetic circular dichroism evidence for a weakly coupled heme-radical pair at the active site of cytochrome cd(1), a nitrite reductase. Inorganic Chemistry, 46 (26). pp. 10950-10952. ISSN 0020-1669

Hubbard, Penny L., Tani, Akiko, Oganesyan, Vasily, Butt, Julea, Cottrell, Stephen P. and Jayasooriya, Upali A (2006) Different responses to muon implantation in single- and double-stranded DNA. Physica B: Condensed Matter, 374-375. pp. 437-440. ISSN 1873-2135

Piligkos, Stergios, Collison, David, Oganesyan, Vasily S., Rajaraman, Gopalan, Timco, Grigore A., Thomson, Andrew J., Winpenny, Richard E. P. and McInnes, Eric J. L. (2004) Single-crystal parallel-mode EPR spectroscopy of an S=6 ground-state transition-metal cluster. Physical Review B - Condensed Matter and Materials Physics, 69 (13). 134424-1-134424-8. ISSN 0163-1829

Oganesyan, Vasily S., Rasmussen, Tim, Fairhurst, Shirley and Thomson, Andrew J. (2004) Characterisation of [Cu4S], the catalytic site in nitrous oxide reductase, by EPR spectroscopy. Journal of the Chemical Society. Dalton Transactions, 4 (7). pp. 996-1002. ISSN 1477-9226

Cheesman, Myles, Oganesyan, Vasily, Watmough, Nick, Butler, C.S. and Thomson, Andrew J. (2004) The nature of the exchange coupling between high-spin Fe(III) heme o3 and CuB(II) in Escherichia coli quinol oxidase, cytochrome bo3: MCD and EPR studies. Journal of the American Chemical Society, 126 (13). pp. 4157-4166. ISSN 0002-7863

Hubbard, Penny L., Oganesyan, Vasily, Sulaimanov, Nail, Butt, Julea and Jayasooriya, Upali A (2004) Avoided level crossing muon spectroscopy of free radicals formed by muonium addition to the constituents of DNA. The Journal of Physical Chemistry A, 108 (42). pp. 9302-9309. ISSN 1520-5215

Oganesyan, Vasily S., Barclay, J. Elaine, Hardy, Sinead M., Evans, David J., Pickett, Christopher J. and Jayasooriya, Upali A. (2004) Nuclear inelastic scattering spectroscopy of iron-sulfur cubane compounds. Chemical Communications (2). pp. 214-215. ISSN 1359-7345

Oganesyan, Vasily S., Cammidge, Andrew N., Hopkins, Gareth A., Cotterill, Fiona M., Reid, Ivan D. and Jayasooriya, Upali A. (2004) Muon spin rotation studies of enediynes. The Journal of Physical Chemistry A, 108 (10). pp. 1860-1866. ISSN 1089-5639

Collison, David, Murrie, Mark, Oganesyan, Vasily S., Piligkos, Stergios, Poolton, Nigel R. J., Rajaraman, Gopalan, Smith, Graham M., Thomson, Andrew J., Timko, Grigore A., Wernsdorfer, Wolfgang, Winpenny, Richard E. P. and McInnes, Eric J. L. (2003) Magnetic and optical studies on an S=6 ground-state cluster [Cr12O9(OH)3(O2CCMe3)15]:Determination of, and the relationship between, single-ion and cluster spin Hamiltonian parameters. Inorganic Chemistry, 42 (17). pp. 5293-5303. ISSN 0020-1669

Collison, David, Oganesyan, Vasily S., Piligkos, Stergios, Thomson, Andrew J., Winpenny, Richard E. P. and McInnes, Eric J. L. (2003) Optical determination of the single-ion zero-field splitting in large spin clusters. Journal of the American Chemical Society, 125 (5). pp. 1168-1169. ISSN 0002-7863

Oganesyan, Vasily, Hubbard, P.L., Butt, Julea and Jayasooriya, Upali A (2003) Laying the foundation for understanding muon implantation in DNA: ab initio DFT calculations of the nucleic acid base muonium adducts. Physica B: Condensed Matter, 326 (1-4). pp. 25-29. ISSN 1873-2135

McInnes, Eric J. L., Pidcock, Elna, Oganesyan, Vasily S., Cheesman, Myles R., Powell, Annie K. and Thomson, Andrew J. (2002) Optical detection of spin polarization in single-molecule magnets Mn12O12(O2CR)16(H2O)4. Journal of the American Chemical Society, 124 (31). pp. 9219-9228. ISSN 1520-5126

Oganesyan, Vasily S. and Thomson, Andrew J. (2000) Magnetic circular dichroism of symmetry and spin forbidden transitions of high-spin metal ions. Journal of Chemical Physics, 113 (12). pp. 5003-5017. ISSN 0021-9606

Hunter, Dominic J. B., Oganesyan, Vasily S., Salerno, John C., Butler, Clive S., Ingledew, W. John and Thomson, Andrew J. (2000) Angular dependences of perpendicular and parallel mode electron paramagnetic resonance of oxidized beef heart cytochrome c oxidase. Biophysical Journal, 78 (1). pp. 439-450. ISSN 0006-3495

Oganesyan, Vasily S., George, Simon J., Cheesman, Myles R. and Thomson, Andrew J. (1999) A novel, general method of analyzing magnetic circular dichroism spectra and magnetization curves of high-spin metal ions: Application to the protein oxidized rubredoxin, Desulfovibrio gigas. The Journal of Chemical Physics, 110 (2). ISSN 0021-9606

Oganesyan, Vasily S. and Sharonov, Yuri A. (1998) Determination of zero-field splitting and evidence for the presence of charge-transfer transitions in the Soret region of high-spin ferric hemoproteins obtained from an analysis of low-temperature magnetic circular dichroism. Biochimica et Biophysica Acta - Protein Structure and Molecular Enzymology, 1429 (1). pp. 163-175. ISSN 0167-4838

Oganesyan, Vasily S., Butler, Clive S., Watmough, Nicholas J., Greenwood, Colin, Thomson, Andrew J. and Cheesman, Myles R. (1998) Nature of the Coupling between the High-Spin Fe(III) Heme and CuB(II) in the Active Site of Terminal Oxidases:  Dual-Mode EPR Spectra of Fluoride Cytochrome bo3. Journal of the American Chemical Society, 120 (17). pp. 4232-4233. ISSN 0002-7863

Oganesyan, Vasily S. and Sharonov, Yuri A. (1997) Assignment of conformation-sensitive near-infrared bands in high-spin ferrous haemoproteins. Low-temperature magnetic circular dichroism data. Theoretical Chemistry Accounts, 96 (4). pp. 261-268. ISSN 1432-881X

Oganesyan, Vasily S. and Sharonov, Yuri A. (1997) A 4-term energy level scheme for the high-spin ferrous hemoproteins:Evidence for the 5Eη and 5B2 terms as the ground multiplets in hemoproteins with a histidine and a cysteine protein-derived heme ligand, respectively. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 53 (3 Part A). pp. 433-449. ISSN 1386-1425

Cheesman, Myles R., Oganesyan, Vasili S., Sessoli, Roberta, Gatteschi, Dante and Thomson, Andrew J. (1997) Magnetically induced optical bi-stability of the molecular nanomagnet Mn12O12(OOCMe)16(H2O)4 in an organic glass. Chemical Communications (17). pp. 1677-1678. ISSN 1359-7345

Book Section

Oganesyan, Vasily (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

Conference or Workshop Item

Coles, Matt M., Peck, Jamie N., Oganesyan, Vasily S. and Andrews, David L. (2012) Failure of the two-level and sum over states methods in nonlinear optics, demonstrated by ab initio methods. In: UNSPECIFIED.

Coles, MM, Peck, JN, Oganesyan, VS and Andrews, DL (2011) Assessing limitations to the two-level approximation in nonlinear optics for organic chromophores by ab initio methods. In: UNSPECIFIED.