Science bits and pieces

(last update: 09 February 2012)

Articles in peer-reviewed journals:

• A. Karabanov, A. van der Drift, L.J. Edwards, I Kuprov, W. Köckenberger, "Quantum Mechanical Simulation of Solid Effect Dynamic Nuclear Polarization using Krylov-Bogolyubov time averaging and a Restricted State Space",Physical Chemistry Chemical Physics, 2012, 14, 2658-2668.

• L.J. Edwards, I. Kuprov, "Parallel density matrix propagation in spin dynamics simulations", Journal of Chemical Physics, 2012, 136, 044108.

• G.T.P. Charnock, M. Krzystyniak, I. Kuprov, "Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra", Journal of magnetic Resonance, in press.

• P. Harvey, I. Kuprov, D. Parker, "Lanthanide complexes as paramagnetic probes for 19F magnetic resonance", European Journal of Inorganic Chemistry, in press.

• R. Auer, M. Tollinger, I. Kuprov, R. Konrat, K. Kloiber, "Mathematical treatment of adiabatic fast passage pulses for the computation of nuclear spin relaxation rates in proteins with conformational exchange", Journal of Biomolecular NMR, 2011, 51(1-2), 35-47.

• P. de Fouquieres, S.G. Schirmer, S.J. Glaser, I. Kuprov, "Second order gradient ascent pulse engineering", Journal of Magnetic Resonance, 2011, 212(2), 412-417

• A. Karabanov, I. Kuprov, G.T.P. Charnock, A. van der Drift, L.J. Edwards, W. Köckenberger, "On the accuracy of the state space restriction approximation for spin dynamics simulations", Journal of Chemical Physics, 2011, 135(8), 084106.

• H.J. Hogben, P.J. Hore, I. Kuprov, "Multiple decoherence-free states in multi-spin systems", Journal of Magnetic Resonance, 2011, 211(2), 217-220.

• D.M. Dias, J.M.C. Teixeira, I. Kuprov, E.J. New, D. Parker, C.F.G.C. Geraldesa, "Enantioselective binding of a lanthanide(III) complex to human serum albumin studied by 1H STD NMR techniques", Organic and Biomolecular Chemistry, 2011, 9(14), 5047-5050.

• M. Krzystyniak, L.J. Edwards, I. Kuprov, "Destination state screening of active spaces in spin dynamics simulations", Journal of Magnetic Resonance, 2011, 210(2), 228-232.

• G. Kummerlowe, S.L. Grage, C.M. Thiele, I. Kuprov, A.S. Ulrich, B. Luy, "Variable Angle NMR Spectroscopy and Its Application to the Measurement of Residual Chemical Shift Anisotropy", Journal of Magnetic Resonance, 2011, 209(1), 19-30.

• H.J. Hogben, M. Krzystyniak, G.T.P. Charnock, P.J. Hore, I. Kuprov, "Spinach – a software library for simulation of spin dynamics in large spin systems", Journal of Magnetic Resonance, 2011, 208(2), 179-194.

• I. Kuprov, "Diagonalization-free implementation of spin relaxation theory for large spin systems", Journal of Magnetic Resonance, 2011, 209(1), 31-38.

• S. Santabarbara, I. Kuprov, O. Poluektov, A. Casal, C. Russel, S. Purton, M.C.W. Evans, "Directionality of Electron Transfer Reactions in Photosystem I of Prokaryotes: Universality of the Bidirectional Electron Transfer Model", Journal of Physical Chemistry B, 2010, 114(46), 15158-15171.

• L.S. Natrajan, N.M. Khoabane, B.L. Dadds, C.A. Muryn, R.G. Pritchard, S.L. Heath, A.M. Kenwright, I. Kuprov, S. Faulkner, "Probing the Structure, Conformation, and Stereochemical Exchange in a Family of Lanthanide Complexes Derived from Tetrapyridyl-Appended Cyclen", Inorganic Chemistry, 2010, 49(17), 7700-7709.

• H.J. Hogben, P.J. Hore, I. Kuprov, "Strategies for exact state space restriction in densely coupled spin systems with applications to spin chemistry", Journal of Chemical Physics, 2010, 132, 174101.

• R. Raj, I. Kuprov, K. Pervushin, "Benchmarking NMR experiments: a relational database of protein pulse sequences", Journal of Magnetic Resonance, 2010, 203(1), 129-137.

• K.H. Chalmers, E. De Luca, N.H.M. Hogg, A.M. Kenwright, I. Kuprov, D. Parker, J.I. Wilson, A.M. Blamire, "Design Principles and Theory of Paramagnetic Fluorine-Labelled Lanthanide Complexes as Probes for 19F Magnetic Resonance: a Proof-of-Concept Study", Chemistry - A European Journal, 2010, 16(1), 134-148.

• I. Kuprov, C.T. Rodgers, "Derivatives of Spin Dynamics Simulations", Journal of Chemical Physics, 2009, 131, 234108.

• M.T. Rawls, I. Kuprov, C.M. Elliott, U.E. Steiner, "Spin Relaxation in Ru-chromophore-linked Azine/Diquat Radical Pairs" in: Carbon-Centered Radicals and Radical Cations, Wiley (New York), 2009.

• I. Kuprov, "Polynomially scaling spin dynamics II: further state space compression using Krylov subspace techniques and zero track elimination", Journal of Magnetic Resonance, 2008, 195, 45-51.

• A.M. Kenwright, I. Kuprov, E. de Luca, D. Parker, S.U. Pandya, P.K. Senanayake, D.G. Smith, "19F NMR based pH probes: lanthanide(III) complexes with pH-sensitive chemical shifts", Chemical Communications, 2008, 2514-2516.

• K. Maeda, K.B. Henbest, F. Cintolesi, I. Kuprov, C.T. Rodgers, P.A. Liddell, D. Gust, C.R. Timmel, P. J. Hore, "Chemical compass model of avian magnetoreception", Nature, 2008, 453, 387-390.

• I. Kuprov, N. Wagner-Rundell, P.J. Hore, "Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction", Journal of Magnetic Resonance, 2007, 189, 241-250.

• I. Kuprov, T.D. Craggs, S.E. Jackson, P.J. Hore, "Spin relaxation effects in photo-CIDNP spectroscopy of nuclei with strongly anisotropic hyperfine couplings", Journal of the American Chemical Society, 2007, 129, 9004-9013.

• I. Kuprov, N. Wagner-Rundell, P.J. Hore, "Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software", Journal of Magnetic Resonance, 2007, 184, 196-206.

• J.J. van Thor, M. Mackeen, I. Kuprov, M.R. Wormald, "Chromophore structures in the photocycle of the cyanobacterial phytochrome Cph1", Biophysical Journal, 2006, 91, 1-12.

• F. Khan, I. Kuprov, T.D. Craggs, P.J. Hore, S.E. Jackson, "19F NMR studies of the native and denatured states of Green Fluorescent Protein", Journal of the American Chemical Society, 2006, 128, 10729.

• S. Santabarbara, I. Kuprov, P.J. Hore, A. Casal, P. Heathcote, M.C.W. Evans, "Analysis of the spin-polarized electron spin echo arising from the [P700+ A1-] radical pair of photosystem I indicates that both reaction centre subunits are competent in electron transfer in cyanobacteria, greeen algae, and higher plants", Biochemistry, 2006, 45, 7389-7403.

• K.B. Henbest, E. Athanassiades, K. Maeda, I. Kuprov, P.J. Hore, C.R. Timmel, "Photoionization of TMPD in DMSO solution: mechanism and magnetic field effects", Molecular Physics, 2006, 104, 1789-1794.

• M. Goez, I. Kuprov, K.H. Mok, P.J. Hore, "Novel Pulse Sequences for Time-Resolved Photo-CIDNP", Molecular Physics, 2006, 104, 1675-1686.

• I. Kuprov, M. Goez, P.A. Abbott, P.J. Hore, "Design and performance of a microsecond time-resolved photo-CIDNP add-on for a high-field NMR spectrometer", Review of Scientific Instruments, 2005, 76, 084103.

• S. Santabarbara, I. Kuprov, W.V. Fairclough, P.J. Hore, S. Purton, P. Heathcote, M.C.W. Evans, "Bidirectional electron transfer in Photosystem I: determination of two distances between P700+ and A1- in spin-correlated radical pairs", Biochemistry, 2005, 44, 2119-2128.

• M. Goez, I. Kuprov, P.J. Hore, "Increasing the sensitivity of time-resolved photo-CIDNP experiments by multiple laser flashes and temporary storage in the rotating frame", Journal of Magnetic Resonance, 2005, 177, 139-145.

• I. Kuprov, P.J. Hore, "Uniform illumination of optically dense NMR samples", Journal of Magnetic Resonance, 2004, 171, 171-175.

• I. Kuprov, P.J. Hore, "Chemically amplified 19F-1H nuclear Overhauser effects", Journal of Magnetic Resonance, 2004, 168, 1-7.

• L.F. Krylova, I. Kuprov, "Stereoisomeric Pd(II) complexes with valine", Russ. J. Inorg. Chem. 2003, 48(8), 1168-1178 (1.8 mb pdf, in Russian).

• L.F. Krylova, I. Kuprov, "Stereoisomeric Pt(II) complexes with valine", Russ. J. Inorg. Chem. 2001, 46(4), 605-614 (0.4 mb pdf, machine translation from Russian).

Selected posters, lectures and reports:

"Spin Dynamics: from magnets and computers to photosynthesis and migratory birds", lecture at the RSC Faraday Meeting (Edinburgh, United Kingdom, 2008).

"Polynomially scaling spin dynamics simulation algorithms", lecture at the ESR2008 conference (London, United Kingdom, 2008).

"Pattern-matching algorithm for automated symbolic processing of relaxation theory equations", invited lecture and a hands-on session at the ACERT2007 workshop (Cornell University, NY, 2007).

"Polynomially scaling spin dynamics simulation algorithm based on adaptive state space restriction", a poster presented at the SCM2007 conference (Venice, Italy, 2007) and EUROMAR2007 conference (Tarragona, Spain, 2007).

"Pattern-matching algorithm for automated symbolic processing of relaxation theory equations", lecture at the ESR2007 conference (Oxford, United Kingdom, 2007).

"Bloch-Redfield-Wangsness relaxation theory engine implementation using symbolic processing software", a poster presented at the ICMRBS-2006 conference (Gottingen, Germany, 2006) and Chianti Workshop on Nuclear and Electron Relaxation (Vallombrosa, Italy, 2007).

"High-field 19F CIDNP: relaxation effects, applications and hardware", lecture at the 47th ENC conference (Pacific Grove, California, 2006).

"Design and performance of a microsecond time-resolved photo-CIDNP add-on to a Varian INOVA600 NMR spectrometer", lecture at the Varian Users' Meeting at the 47th ENC (Palo Alto, California, 2006).

"High-field 19F CIDNP: relaxation effects and applications", lecture at the 9th International Symposium on Spin and Magnetic Field Effects in Chemistry and Related Phenomena, (Oxford, United Kingdom, 2005).

"Uniform illumination of optically dense NMR samples", a poster presented at the EUROMAR2005 conference (Veldhoven, the Netherlands, 2005).

"Design and performance of a microsecond time-resolved photo-CIDNP add-on for a high-field NMR spectrometer", a poster presented at the EUROMAR2005 conference (Veldhoven, the Netherlands, 2005).

"Chemically pumped 19F NMR studies of fluorine-labelled Green Fluorescent Protein and Trp-cage protein", a poster presented at the EUROMAR2005 conference (Veldhoven, the Netherlands, 2005).

"Application of 1H-13C nuclear Overhauser effect to molecular structure determination", a thesis submitted for a degree of Bachelor of Science at Novosibirsk State University (1.5 MB pdf, in Russian).

"Synthesis and isomerization kinetics of Pd(II) complexes with valine", student research work contest report (0.4 MB pdf, in Russian)

"Stereoisomers of Pt(II) complexes with valine", student research work contest report (0.3 MB pdf, in Russian)

Various other snippets:

"Tapered fiber provides NMR sample illumination", a Biophotonics News item (0.5 mb pdf).

"Platinum anti-cancer drugs: biochemistry, physiology, medicine", a second year coursework in Human Physiology (0.4 mb pdf, in Russian)