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Items: 1 to 50 of 80

1.

Quantum mechanical MRI simulations: Solving the matrix dimension problem.

Allami AJ, Concilio MG, Lally P, Kuprov I.

Sci Adv. 2019 Jul 19;5(7):eaaw8962. doi: 10.1126/sciadv.aaw8962. eCollection 2019 Jul.

2.

Defeating the Matrix.

Kuprov I.

J Magn Reson. 2019 Sep;306:75-79. doi: 10.1016/j.jmr.2019.07.031. Epub 2019 Jul 9.

PMID:
31326209
3.

Coherence transfer delay optimisation in PSYCOSY experiments.

Kenwright AM, Aguilar JA, Koley Seth B, Kuprov I.

Magn Reson Chem. 2019 Jul 10. doi: 10.1002/mrc.4920. [Epub ahead of print]

PMID:
31291477
4.

Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes.

Suturina EA, Mason K, Botta M, Carniato F, Kuprov I, Chilton NF, McInnes EJL, Vonci M, Parker D.

Dalton Trans. 2019 Jun 21;48(23):8400-8409. doi: 10.1039/c9dt01069f. Epub 2019 May 22.

PMID:
31114828
5.

Aromatic 19F-13C TROSY: a background-free approach to probe biomolecular structure, function, and dynamics.

Boeszoermenyi A, Chhabra S, Dubey A, Radeva DL, Burdzhiev NT, Chanev CD, Petrov OI, Gelev VM, Zhang M, Anklin C, Kovacs H, Wagner G, Kuprov I, Takeuchi K, Arthanari H.

Nat Methods. 2019 Apr;16(4):333-340. doi: 10.1038/s41592-019-0334-x. Epub 2019 Mar 11.

6.

Quantitative analysis of 14N quadrupolar coupling using 1H detected 14N solid-state NMR.

Jarvis JA, Concistre M, Haies IM, Bounds RW, Kuprov I, Carravetta M, Williamson PTF.

Phys Chem Chem Phys. 2019 Mar 13;21(11):5941-5949. doi: 10.1039/c8cp06276e.

PMID:
30809601
7.

Synthesis and Conformational Properties of 3,4-Difluoro-l-prolines.

Hofman GJ, Ottoy E, Light ME, Kieffer B, Martins JC, Kuprov I, Sinnaeve D, Linclau B.

J Org Chem. 2019 Mar 15;84(6):3100-3120. doi: 10.1021/acs.joc.8b02920. Epub 2019 Feb 27.

PMID:
30777755
8.

14N overtone NMR under MAS: Signal enhancement using cross-polarization methods.

Concistré M, Kuprov I, Haies IM, Williamson PT, Carravetta M.

J Magn Reson. 2019 Jan;298:1-5. doi: 10.1016/j.jmr.2018.10.017. Epub 2018 Nov 3.

PMID:
30481605
9.

Transmembrane Exchange of Fluorosugars: Characterization of Red Cell GLUT1 Kinetics Using 19F NMR.

Shishmarev D, Fontenelle CQ, Kuprov I, Linclau B, Kuchel PW.

Biophys J. 2018 Nov 20;115(10):1906-1919. doi: 10.1016/j.bpj.2018.09.030. Epub 2018 Oct 5.

PMID:
30366625
10.

Feedback control optimisation of ESR experiments.

Goodwin DL, Myers WK, Timmel CR, Kuprov I.

J Magn Reson. 2018 Dec;297:9-16. doi: 10.1016/j.jmr.2018.09.009. Epub 2018 Sep 28.

PMID:
30326343
11.

Deep neural network processing of DEER data.

Worswick SG, Spencer JA, Jeschke G, Kuprov I.

Sci Adv. 2018 Aug 24;4(8):eaat5218. doi: 10.1126/sciadv.aat5218. eCollection 2018 Aug.

12.

Lanthanide-induced relaxation anisotropy.

Suturina EA, Mason K, Geraldes CFGC, Chilton NF, Parker D, Kuprov I.

Phys Chem Chem Phys. 2018 Jul 4;20(26):17676-17686. doi: 10.1039/c8cp01332b.

PMID:
29932451
13.

Minimising conformational bias in fluoroprolines through vicinal difluorination.

Hofman GJ, Ottoy E, Light ME, Kieffer B, Kuprov I, Martins JC, Sinnaeve D, Linclau B.

Chem Commun (Camb). 2018 May 15;54(40):5118-5121. doi: 10.1039/c8cc01493k.

PMID:
29717724
14.

1H line width dependence on MAS speed in solid state NMR - Comparison of experiment and simulation.

Sternberg U, Witter R, Kuprov I, Lamley JM, Oss A, Lewandowski JR, Samoson A.

J Magn Reson. 2018 Jun;291:32-39. doi: 10.1016/j.jmr.2018.04.003. Epub 2018 Apr 7.

15.

Indirect detection of 10B (I = 3) overtone NMR at very fast magic angle spinning.

Duong NT, Kuprov I, Nishiyama Y.

J Magn Reson. 2018 Jun;291:27-31. doi: 10.1016/j.jmr.2018.04.004. Epub 2018 Apr 11.

PMID:
29677601
16.

Measuring Spin Relaxation Rates Using Satellite Exchange NMR Spectroscopy.

Robertson GP, Odell B, Kuprov I, Dixon DJ, Claridge TDW.

Angew Chem Int Ed Engl. 2018 Jun 18;57(25):7498-7502. doi: 10.1002/anie.201801322. Epub 2018 Apr 14.

PMID:
29575317
17.

Separating the coherence transfer from chemical shift evolution in high-resolution pure shift COSY NMR.

Aguilar JA, Belda R, Gaunt BR, Kenwright AM, Kuprov I.

Magn Reson Chem. 2018 Oct;56(10):969-975. doi: 10.1002/mrc.4727. Epub 2018 Apr 11.

PMID:
29520830
18.

Measurement of 14N quadrupole couplings in biomolecular solids using indirect-detection 14N solid-state NMR with DNP.

Jarvis JA, Haies I, Lelli M, Rossini AJ, Kuprov I, Carravetta M, Williamson PTF.

Chem Commun (Camb). 2017 Nov 7;53(89):12116-12119. doi: 10.1039/c7cc03462h.

PMID:
29072716
19.

Heterometallic Zn3 Ln3 Ensembles Containing (μ6 -CO3 ) Ligand and Triangular Disposition of Ln3+ ions: Analysis of Single-Molecule Toroic (SMT) and Single-Molecule Magnet (SMM) Behavior.

Goura J, Colacio E, Herrera JM, Suturina EA, Kuprov I, Lan Y, Wernsdorfer W, Chandrasekhar V.

Chemistry. 2017 Nov 21;23(65):16621-16636. doi: 10.1002/chem.201703842. Epub 2017 Oct 25.

PMID:
28891098
20.

Rationalization of Anomalous Pseudocontact Shifts and Their Solvent Dependence in a Series of C3-Symmetric Lanthanide Complexes.

Vonci M, Mason K, Suturina EA, Frawley AT, Worswick SG, Kuprov I, Parker D, McInnes EJL, Chilton NF.

J Am Chem Soc. 2017 Oct 11;139(40):14166-14172. doi: 10.1021/jacs.7b07094. Epub 2017 Sep 27.

PMID:
28884581
21.

Large-scale NMR simulations in liquid state: A tutorial.

Kuprov I.

Magn Reson Chem. 2018 Jun;56(6):415-437. doi: 10.1002/mrc.4660. Epub 2017 Nov 27.

22.

Time domain simulation of Gd3+-Gd3+ distance measurements by EPR.

Manukovsky N, Feintuch A, Kuprov I, Goldfarb D.

J Chem Phys. 2017 Jul 28;147(4):044201. doi: 10.1063/1.4994084.

PMID:
28764344
23.

Beyond Bleaney's Theory: Experimental and Theoretical Analysis of Periodic Trends in Lanthanide-Induced Chemical Shift.

Suturina EA, Mason K, Geraldes CFGC, Kuprov I, Parker D.

Angew Chem Int Ed Engl. 2017 Sep 25;56(40):12215-12218. doi: 10.1002/anie.201706931. Epub 2017 Aug 24.

PMID:
28763152
24.

Efficient simulation of ultrafast magnetic resonance experiments.

Guduff L, Allami AJ, van Heijenoort C, Dumez JN, Kuprov I.

Phys Chem Chem Phys. 2017 Jul 21;19(27):17577-17586. doi: 10.1039/c7cp03074f. Epub 2017 Jun 27.

PMID:
28653064
25.

Quantifying the exchange coupling in linear copper porphyrin oligomers.

Richert S, Kuprov I, Peeks MD, Suturina EA, Cremers J, Anderson HL, Timmel CR.

Phys Chem Chem Phys. 2017 Jun 21;19(24):16057-16061. doi: 10.1039/c7cp01787a.

PMID:
28597882
26.

Model-free extraction of spin label position distributions from pseudocontact shift data.

Suturina EA, Häussinger D, Zimmermann K, Garbuio L, Yulikov M, Jeschke G, Kuprov I.

Chem Sci. 2017 Apr 1;8(4):2751-2757. doi: 10.1039/c6sc03736d. Epub 2017 Jan 20.

27.

Constructive quantum interference in a bis-copper six-porphyrin nanoring.

Richert S, Cremers J, Kuprov I, Peeks MD, Anderson HL, Timmel CR.

Nat Commun. 2017 Mar 22;8:14842. doi: 10.1038/ncomms14842.

28.

PARASHIFT Probes: Solution NMR and X-ray Structural Studies of Macrocyclic Ytterbium and Yttrium Complexes.

Mason K, Rogers NJ, Suturina EA, Kuprov I, Aguilar JA, Batsanov AS, Yufit DS, Parker D.

Inorg Chem. 2017 Apr 3;56(7):4028-4038. doi: 10.1021/acs.inorgchem.6b02291. Epub 2017 Mar 15.

PMID:
28293948
29.

Using Paramagnetism to Slow Down Nuclear Relaxation in Protein NMR.

Orton HW, Kuprov I, Loh CT, Otting G.

J Phys Chem Lett. 2016 Dec 1;7(23):4815-4818. Epub 2016 Nov 14.

PMID:
27934036
30.

Spatially encoded 2D and 3D diffusion-ordered NMR spectroscopy.

Guduff L, Kuprov I, van Heijenoort C, Dumez JN.

Chem Commun (Camb). 2017 Jan 5;53(4):701-704. doi: 10.1039/c6cc09028a.

PMID:
27918010
31.

Pseudocontact shifts from mobile spin labels.

Suturina EA, Kuprov I.

Phys Chem Chem Phys. 2016 Sep 29;18(38):26412-26422.

PMID:
27711771
32.

Fokker-Planck formalism in magnetic resonance simulations.

Kuprov I.

J Magn Reson. 2016 Sep;270:124-135. doi: 10.1016/j.jmr.2016.07.005. Epub 2016 Jul 13.

33.

Modified Newton-Raphson GRAPE methods for optimal control of spin systems.

Goodwin DL, Kuprov I.

J Chem Phys. 2016 May 28;144(20):204107. doi: 10.1063/1.4949534.

PMID:
27250279
34.

Scalar Cross-Relaxation Detected in the NOESY Spectra of Oxazolidines and Thiazolidines.

Panduwawala TD, Josa-Culleré L, Kuprov I, Odell B, Moloney MG, Claridge TD.

J Org Chem. 2016 May 20;81(10):4142-8. doi: 10.1021/acs.joc.6b00458. Epub 2016 May 11.

PMID:
27148796
35.

Conformational analysis of small organic molecules using NOE and RDC data: A discussion of strychnine and α-methylene-γ-butyrolactone.

Kolmer A, Edwards LJ, Kuprov I, Thiele CM.

J Magn Reson. 2015 Dec;261:101-9. doi: 10.1016/j.jmr.2015.10.007. Epub 2015 Oct 26.

36.

Understanding J-Modulation during Spatial Encoding for Sensitivity-Optimized Ultrafast NMR Spectroscopy.

Gouilleux B, Rouger L, Charrier B, Kuprov I, Akoka S, Dumez JN, Giraudeau P.

Chemphyschem. 2015 Oct 5;16(14):3093-100. doi: 10.1002/cphc.201500514. Epub 2015 Sep 3.

PMID:
26401975
37.

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories.

Goodwin DL, Kuprov I.

J Chem Phys. 2015 Aug 28;143(8):084113. doi: 10.1063/1.4928978.

PMID:
26328824
38.

(14)N overtone transition in double rotation solid-state NMR.

Haies IM, Jarvis JA, Brown LJ, Kuprov I, Williamson PT, Carravetta M.

Phys Chem Chem Phys. 2015 Oct 7;17(37):23748-53. doi: 10.1039/c5cp03266k. Epub 2015 Aug 24.

PMID:
26299667
39.

(14)N overtone NMR under MAS: signal enhancement using symmetry-based sequences and novel simulation strategies.

Haies IM, Jarvis JA, Bentley H, Heinmaa I, Kuprov I, Williamson PT, Carravetta M.

Phys Chem Chem Phys. 2015 Mar 7;17(9):6577-87. doi: 10.1039/c4cp03994g.

40.

Long-lived nuclear spin states far from magnetic equivalence.

Stevanato G, Roy SS, Hill-Cousins J, Kuprov I, Brown LJ, Brown RC, Pileio G, Levitt MH.

Phys Chem Chem Phys. 2015 Feb 28;17(8):5913-22. doi: 10.1039/c4cp05704j.

PMID:
25633837
41.

Anomalous nuclear Overhauser effects in carbon-substituted aziridines: scalar cross-relaxation of the first kind.

Kuprov I, Hodgson DM, Kloesges J, Pearson CI, Odell B, Claridge TD.

Angew Chem Int Ed Engl. 2015 Mar 16;54(12):3697-701. doi: 10.1002/anie.201410271. Epub 2015 Jan 28.

42.

A computational study of vicinal fluorination in 2,3-difluorobutane: implications for conformational control in alkane chains.

Fox SJ, Gourdain S, Coulthurst A, Fox C, Kuprov I, Essex JW, Skylaris CK, Linclau B.

Chemistry. 2015 Jan 19;21(4):1682-91. doi: 10.1002/chem.201405317. Epub 2014 Nov 21.

PMID:
25418601
43.

A partial differential equation for pseudocontact shift.

Charnock GT, Kuprov I.

Phys Chem Chem Phys. 2014 Oct 7;16(37):20184-9. doi: 10.1039/c4cp03106g.

PMID:
25139283
44.

Quantum mechanical NMR simulation algorithm for protein-size spin systems.

Edwards LJ, Savostyanov DV, Welderufael ZT, Lee D, Kuprov I.

J Magn Reson. 2014 Jun;243:107-13. doi: 10.1016/j.jmr.2014.04.002. Epub 2014 Apr 18.

45.

A standard format and a graphical user interface for spin system specification.

Biternas AG, Charnock GT, Kuprov I.

J Magn Reson. 2014 Mar;240:124-31. doi: 10.1016/j.jmr.2014.01.004. Epub 2014 Jan 22.

46.

Grid-free powder averages: on the applications of the Fokker-Planck equation to solid state NMR.

Edwards LJ, Savostyanov DV, Nevzorov AA, Concistrè M, Pileio G, Kuprov I.

J Magn Reson. 2013 Oct;235:121-9. doi: 10.1016/j.jmr.2013.07.011. Epub 2013 Jul 23.

PMID:
23942141
47.

Nuclear magnetic resonance of hydrogen molecules trapped inside C70 fullerene cages.

Mamone S, Concistrè M, Heinmaa I, Carravetta M, Kuprov I, Wall G, Denning M, Lei X, Chen JY, Li Y, Murata Y, Turro NJ, Levitt MH.

Chemphyschem. 2013 Sep 16;14(13):3121-30. doi: 10.1002/cphc.201300269. Epub 2013 Jun 20.

48.

Spin system trajectory analysis under optimal control pulses.

Kuprov I.

J Magn Reson. 2013 Aug;233:107-12. doi: 10.1016/j.jmr.2013.02.012. Epub 2013 Feb 27.

PMID:
23541031
49.

Long-lived nuclear singlet order in near-equivalent 13C spin pairs.

Pileio G, Hill-Cousins JT, Mitchell S, Kuprov I, Brown LJ, Brown RC, Levitt MH.

J Am Chem Soc. 2012 Oct 24;134(42):17494-7. doi: 10.1021/ja3089873. Epub 2012 Oct 16.

PMID:
23067426
50.

Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra.

Charnock GT, Krzystyniak M, Kuprov I.

J Magn Reson. 2012 Mar;216:62-8. doi: 10.1016/j.jmr.2012.01.003. Epub 2012 Jan 16.

PMID:
22300803

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