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Unravelling guest dynamics in crystalline molecular organics using 2H solid-state NMR and molecular dynamics simulation.
Journal of the American Chemical Society, 146 (27).
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Hurtado-Gallego, Juan, Sangtarash, Sara, Davidson, Ross, Rincón-García, Laura, Daaoub, Abdalghani, Rubio-Bollinger, Gabino, Lambert, Colin J., Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Bryce, Martin R., Agraït, Nicolás and Sadeghi, Hatef
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Nano Letters, 22 (3).
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DEER and RIDME measurements of the nitroxide-spin labelled copper-bound amine oxidase homodimer from Arthrobacter Globiformis.
Applied Magnetic Resonance, 52 (8).
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Regioisomeric family of novel fluorescent substrates for SHIP2.
ACS Medicinal Chemistry Letters, 11 (3).
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Cobalt-based molecular electrocatalysis of nitrile reduction: evolving sustainability beyond hydrogen.
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EPR spectroscopy and molecular dynamics modelling: a combined approach to study liquid crystals.
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Enantiopure planar chiral and chiral-at-metal iridacycles derived from bulky cobalt sandwich complexes.
Organometallics, 37 (22).
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Direct prediction of EPR spectra from lipid bilayers: Understanding structure and dynamics in biological membranes.
ChemPhysChem, 19 (17).
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All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies.
Physical Chemistry Chemical Physics, 20 (19).
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Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study.
Soft Matter, 14 (15).
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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).
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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.
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Nitrosylation of nitric-oxide-sensing regulatory proteins containing [4Fe-4S] clusters gives rise to multiple iron-nitrosyl complexes.
Angewandte Chemie-International Edition, 55 (47).
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Muonium chemistry at diiron subsite analogues of [FeFe]-hydrogenase.
Angewandte Chemie-International Edition, 55 (47).
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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).
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Enantiopure ferrocene-based planar-chiral iridacycles: Stereospecific control of iridium-centred chirality.
Chemistry - A European Journal, 22 (9).
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EPR detection and characterisation of a paramagnetic Mo(III) dihydride intermediate involved in electrocatalytic hydrogen evolution.
Dalton Transactions, 45 (6).
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Rate of molecular transfer of allyl alcohol across an AOT surfactant layer using muon spin spectroscopy.
Langmuir, 32 (3).
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An electrochemical study of frustrated Lewis pairs: A metal-free route to hydrogen oxidation.
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Cymantrene–triazole "click" products: Structural characterization and electrochemical properties.
Organometallics, 33 (18).
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Simulation of electron paramagnetic resonance spectra of spin-labeled molecules from replica-exchange molecular dynamics.
Physical Review E, 88 (4).
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Probing columnar discotic liquid crystals by EPR spectroscopy with a rigid-core nitroxide spin probe.
Angewandte Chemie-International Edition, 52 (34).
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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).
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Exploring the fate of the tris(pentafluorophenyl)borane radical anion in weakly coordinating solvents.
Dalton Transactions, 42 (3).
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Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal.
Soft Matter, 8 (25).
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Failure of the two-level and sum over states methods in nonlinear optics, demonstrated by ab initio methods.
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Nuclear inelastic scattering spectroscopy of tris(acetylacetonate)iron(III); A vibrational probe via the iron atom.
Chemical Physics Letters, 518.
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Paramagnetic bridging hydrides of relevance to catalytic hydrogen evolution at metallosulfur centers.
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Assessing limitations to the two-level approximation in nonlinear optics for organic chromophores by ab initio methods.
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Mechanistic insight into the nitrosylation of the [4Fe−4S] cluster of WhiB-like proteins.
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Prediction of nitroxide spin label EPR spectra from MD trajectories: Application to myoglobin.
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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).
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Optically controlled energy transfer in stacked and coplanar polycyclic chromophores.
The Journal of Physical Chemistry Letters, 1 (18).
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The third hydrogenase: A ferracyclic carbamoyl with close structural analogy to the active site of Hmd.
Angewandte Chemie-International Edition, 49 (41).
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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).
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McMaster, Jonathan and Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146
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Magnetic circular dichroism spectroscopy as a probe of the structures of the metal sites in metalloproteins.
Current Opinion in Structural Biology, 20 (5).
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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).
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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).
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ORCID: https://orcid.org/0000-0002-8738-1146, Lancaster, Simon J. and Bochmann, Manfred
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Structural characterization of a cationic zirconocene dimethylaniline complex and related catalytically relevant species.
Organometallics, 27 (23).
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A novel approach to the simulation of nitroxide spin label EPR spectra from a single truncated dynamical trajectory.
Journal of Magnetic Resonance, 188 (2).
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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.
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Analysis of nitroxide spin label motion in a protein-protein complex using multiple frequency EPR spectroscopy.
Journal of Magnetic Resonance, 185 (2).
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White, Gaye F., Field, Sarah, Marritt, Sophie, Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Gennis, Robert B., Yap, Lai Lai, Katsonouri, Andromachi and Thomson, Andrew J.
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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.
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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).
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ORCID: https://orcid.org/0000-0002-9624-5226, Cottrell, Stephen P. and Jayasooriya, Upali A
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Different responses to muon implantation in single- and double-stranded DNA.
Physica B: Condensed Matter, 374-375.
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Piligkos, Stergios, Collison, David, Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Rajaraman, Gopalan, Timco, Grigore A., Thomson, Andrew J., Winpenny, Richard E. P. and McInnes, Eric J. L.
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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).
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Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, 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.
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Cheesman, Myles, Oganesyan, Vasily ORCID: https://orcid.org/0000-0002-8738-1146, 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.
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ORCID: https://orcid.org/0000-0002-9624-5226 and Jayasooriya, Upali A
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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.
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Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Barclay, J. Elaine, Hardy, Sinead M., Evans, David J., Pickett, Christopher J. and Jayasooriya, Upali A.
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Nuclear inelastic scattering spectroscopy of iron-sulfur cubane compounds.
Chemical Communications (2).
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Muon spin rotation studies of enediynes.
The Journal of Physical Chemistry A, 108 (10).
pp. 1860-1866.
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Collison, David, Murrie, Mark, Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, 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.
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Collison, David, Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Piligkos, Stergios, Thomson, Andrew J., Winpenny, Richard E. P. and McInnes, Eric J. L.
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Optical determination of the single-ion zero-field splitting in large spin clusters.
Journal of the American Chemical Society, 125 (5).
pp. 1168-1169.
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ORCID: https://orcid.org/0000-0002-9624-5226 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.
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McInnes, Eric J. L., Pidcock, Elna, Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Cheesman, Myles R., Powell, Annie K. and Thomson, Andrew J.
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Optical detection of spin polarization in single-molecule magnets Mn12O12(O2CR)16(H2O)4.
Journal of the American Chemical Society, 124 (31).
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Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146 and Thomson, Andrew J.
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Magnetic circular dichroism of symmetry and spin forbidden transitions of high-spin metal ions.
Journal of Chemical Physics, 113 (12).
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Hunter, Dominic J. B., Oganesyan, Vasily S. ORCID: https://orcid.org/0000-0002-8738-1146, Salerno, John C., Butler, Clive S., Ingledew, W. John and Thomson, Andrew J.
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Angular dependences of perpendicular and parallel mode electron paramagnetic resonance of oxidized beef heart cytochrome c oxidase.
Biophysical Journal, 78 (1).
pp. 439-450.
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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).
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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).
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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).
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Assignment of conformation-sensitive near-infrared bands in high-spin ferrous haemoproteins. Low-temperature magnetic circular dichroism data.
Theoretical Chemistry Accounts, 96 (4).
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