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Items: 1 to 50 of 174

1.

Quantum mechanics/molecular mechanics studies on the mechanism of action of cofactor pyridoxal 5'-phosphate in ornithine 4,5-aminomutase.

Pang J, Scrutton NS, Sutcliffe MJ.

Chemistry. 2014 Sep 1;20(36):11390-401. doi: 10.1002/chem.201402759. Epub 2014 Jul 22.

PMID:
25048616
2.

Pressure effects on enzyme-catalyzed quantum tunneling events arise from protein-specific structural and dynamic changes.

Hay S, Johannissen LO, Hothi P, Sutcliffe MJ, Scrutton NS.

J Am Chem Soc. 2012 Jun 13;134(23):9749-54. doi: 10.1021/ja3024115. Epub 2012 Jun 5.

PMID:
22632111
3.

Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study.

Pang J, Li X, Morokuma K, Scrutton NS, Sutcliffe MJ.

J Am Chem Soc. 2012 Feb 1;134(4):2367-77. doi: 10.1021/ja210417k. Epub 2012 Jan 19.

PMID:
22239442
4.

Temperature-dependent study reveals that dynamics of hydrophobic residues plays an important functional role in the mitochondrial Tim9-Tim10 complex.

Ivanova E, Pang J, Jowitt TA, Yan G, Warwicker J, Sutcliffe MJ, Lu H.

Proteins. 2012 Feb;80(2):602-15. doi: 10.1002/prot.23224. Epub 2011 Nov 17.

PMID:
22095685
5.

How does pressure affect barrier compression and isotope effects in an enzymatic hydrogen tunneling reaction?

Johannissen LO, Scrutton NS, Sutcliffe MJ.

Angew Chem Int Ed Engl. 2011 Feb 25;50(9):2129-32. doi: 10.1002/anie.201006668. Epub 2011 Jan 25. No abstract available.

PMID:
21344567
6.

Cytochrome P450 6M2 from the malaria vector Anopheles gambiae metabolizes pyrethroids: Sequential metabolism of deltamethrin revealed.

Stevenson BJ, Bibby J, Pignatelli P, Muangnoicharoen S, O'Neill PM, Lian LY, Müller P, Nikou D, Steven A, Hemingway J, Sutcliffe MJ, Paine MJ.

Insect Biochem Mol Biol. 2011 Jul;41(7):492-502. doi: 10.1016/j.ibmb.2011.02.003. Epub 2011 Feb 13.

PMID:
21324359
7.
8.

In-silico characterization of the effects of phosphorylated tyrosines 86 and 106 on structure and binding of MAL: insight into hyperinflammatory response to infection by the human malaria parasites.

Niazi UH, Bibby J, Sutcliffe MJ.

J Recept Signal Transduct Res. 2011 Feb;31(1):53-65. doi: 10.3109/10799893.2010.512014. Epub 2010 Sep 8.

PMID:
20822478
9.

Direct analysis of donor-acceptor distance and relationship to isotope effects and the force constant for barrier compression in enzymatic H-tunneling reactions.

Pudney CR, Johannissen LO, Sutcliffe MJ, Hay S, Scrutton NS.

J Am Chem Soc. 2010 Aug 18;132(32):11329-35. doi: 10.1021/ja1048048.

PMID:
20698699
10.

Protein-protein interactions.

Williamson MP, Sutcliffe MJ.

Biochem Soc Trans. 2010 Aug;38(4):875-8. doi: 10.1042/BST0380875. Review.

PMID:
20658969
11.

New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study.

Pang J, Scrutton NS, de Visser SP, Sutcliffe MJ.

Chem Commun (Camb). 2010 May 14;46(18):3104-6. doi: 10.1039/c003107k.

PMID:
20376394
12.

Barrier compression and its contribution to both classical and quantum mechanical aspects of enzyme catalysis.

Hay S, Johannissen LO, Sutcliffe MJ, Scrutton NS.

Biophys J. 2010 Jan 6;98(1):121-8. doi: 10.1016/j.bpj.2009.09.045.

13.

Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach.

Pang J, Scrutton NS, de Visser SP, Sutcliffe MJ.

J Phys Chem A. 2010 Jan 21;114(2):1212-7. doi: 10.1021/jp910161k.

PMID:
19950920
14.

Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction.

Pudney CR, Hay S, Levy C, Pang J, Sutcliffe MJ, Leys D, Scrutton NS.

J Am Chem Soc. 2009 Dec 2;131(47):17072-3. doi: 10.1021/ja908469m.

PMID:
19891489
15.

Extreme variant of enlarged heterochromatin region on chromosome 9Q in a normal child and multiple family members.

Steffensen TS, Gilbert-Barness E, Sandstrom M, Bell JR, Bryan J, Sutcliffe MJ.

Fetal Pediatr Pathol. 2009;28(6):247-52.

PMID:
19842879
16.

The response of the tandem pore potassium channel TASK-3 (K(2P)9.1) to voltage: gating at the cytoplasmic mouth.

Ashmole I, Vavoulis DV, Stansfeld PJ, Mehta PR, Feng JF, Sutcliffe MJ, Stanfield PR.

J Physiol. 2009 Oct 15;587(Pt 20):4769-83. doi: 10.1113/jphysiol.2009.175430. Epub 2009 Aug 24.

17.

Quantum mechanics/molecular mechanics studies on the sulfoxidation of dimethyl sulfide by compound I and compound 0 of cytochrome P450: which is the better oxidant?

Porro CS, Sutcliffe MJ, de Visser SP.

J Phys Chem A. 2009 Oct 29;113(43):11635-42. doi: 10.1021/jp9023926.

PMID:
19534515
18.

A case study of "disorganized development" and its possible relevance to genetic determinants of aging.

Walker RF, Pakula LC, Sutcliffe MJ, Kruk PA, Graakjaer J, Shay JW.

Mech Ageing Dev. 2009 May;130(5):350-6. doi: 10.1016/j.mad.2009.02.003. Epub 2009 Feb 24.

PMID:
19428454
19.

Parallel pathways and free-energy landscapes for enzymatic hydride transfer probed by hydrostatic pressure.

Pudney CR, McGrory T, Lafite P, Pang J, Hay S, Leys D, Sutcliffe MJ, Scrutton NS.

Chembiochem. 2009 May 25;10(8):1379-84. doi: 10.1002/cbic.200900071.

PMID:
19405065
20.

Barrier compression enhances an enzymatic hydrogen-transfer reaction.

Hay S, Pudney CR, McGrory TA, Pang J, Sutcliffe MJ, Scrutton NS.

Angew Chem Int Ed Engl. 2009;48(8):1452-4. doi: 10.1002/anie.200805502.

PMID:
19145622
21.

Inhibition of CYP1A1 by Quassinoids found in Picrasma excelsa.

Shields M, Niazi U, Badal S, Yee T, Sutcliffe MJ, Delgoda R.

Planta Med. 2009 Feb;75(2):137-41. doi: 10.1055/s-0028-1088350. Epub 2008 Nov 18.

PMID:
19016402
22.

Driving force analysis of proton tunnelling across a reactivity series for an enzyme-substrate complex.

Hothi P, Hay S, Roujeinikova A, Sutcliffe MJ, Lee M, Leys D, Cullis PM, Scrutton NS.

Chembiochem. 2008 Nov 24;9(17):2839-45. doi: 10.1002/cbic.200800408.

PMID:
19012287
23.

Calculating chemically accurate redox potentials for engineered flavoproteins from classical molecular dynamics free energy simulations.

Sattelle BM, Sutcliffe MJ.

J Phys Chem A. 2008 Dec 18;112(50):13053-7. doi: 10.1021/jp803859j.

PMID:
18828581
24.

Solvent as a probe of active site motion and chemistry during the hydrogen tunnelling reaction in morphinone reductase.

Hay S, Pudney CR, Sutcliffe MJ, Scrutton NS.

Chemphyschem. 2008 Sep 15;9(13):1875-81. doi: 10.1002/cphc.200800303.

PMID:
18668493
25.

Multiple substrate binding by cytochrome P450 3A4: estimation of the number of bound substrate molecules.

Kapelyukh Y, Paine MJ, Maréchal JD, Sutcliffe MJ, Wolf CR, Roberts GC.

Drug Metab Dispos. 2008 Oct;36(10):2136-44. doi: 10.1124/dmd.108.021733. Epub 2008 Jul 21.

PMID:
18645035
26.

Secondary kinetic isotope effects as probes of environmentally-coupled enzymatic hydrogen tunneling reactions.

Hay S, Pang J, Monaghan PJ, Wang X, Evans RM, Sutcliffe MJ, Allemann RK, Scrutton NS.

Chemphyschem. 2008 Aug 4;9(11):1536-9. doi: 10.1002/cphc.200800291. No abstract available.

PMID:
18613201
27.

How do azoles inhibit cytochrome P450 enzymes? A density functional study.

Balding PR, Porro CS, McLean KJ, Sutcliffe MJ, Maréchal JD, Munro AW, de Visser SP.

J Phys Chem A. 2008 Dec 18;112(50):12911-8. doi: 10.1021/jp802087w.

PMID:
18563875
28.

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.

Stansfeld PJ, Grottesi A, Sands ZA, Sansom MS, Gedeck P, Gosling M, Cox B, Stanfield PR, Mitcheson JS, Sutcliffe MJ.

Biochemistry. 2008 Jul 15;47(28):7414-22. doi: 10.1021/bi800475j. Epub 2008 Jun 18.

PMID:
18558719
29.
30.

Cysteine substitution mutagenesis and the effects of methanethiosulfonate reagents at P2X2 and P2X4 receptors support a core common mode of ATP action at P2X receptors.

Roberts JA, Digby HR, Kara M, El Ajouz S, Sutcliffe MJ, Evans RJ.

J Biol Chem. 2008 Jul 18;283(29):20126-36. doi: 10.1074/jbc.M800294200. Epub 2008 May 16.

31.

Deep tunneling dominates the biologically important hydride transfer reaction from NADH to FMN in morphinone reductase.

Pang J, Hay S, Scrutton NS, Sutcliffe MJ.

J Am Chem Soc. 2008 Jun 4;130(22):7092-7. doi: 10.1021/ja800471f. Epub 2008 May 10.

PMID:
18470990
32.

Characterization of inhibitors and substrates of Anopheles gambiae CYP6Z2.

McLaughlin LA, Niazi U, Bibby J, David JP, Vontas J, Hemingway J, Ranson H, Sutcliffe MJ, Paine MJ.

Insect Mol Biol. 2008 Apr;17(2):125-35. doi: 10.1111/j.1365-2583.2007.00788.x.

PMID:
18353102
33.

Atomistic insight into the origin of the temperature-dependence of kinetic isotope effects and H-tunnelling in enzyme systems is revealed through combined experimental studies and biomolecular simulation.

Hay S, Pudney C, Hothi P, Johannissen LO, Masgrau L, Pang J, Leys D, Sutcliffe MJ, Scrutton NS.

Biochem Soc Trans. 2008 Feb;36(Pt 1):16-21. doi: 10.1042/BST0360016. Review.

PMID:
18208377
34.

Are environmentally coupled enzymatic hydrogen tunneling reactions influenced by changes in solution viscosity?

Hay S, Pudney CR, Sutcliffe MJ, Scrutton NS.

Angew Chem Int Ed Engl. 2008;47(3):537-40. No abstract available.

PMID:
18058788
35.

Insights into drug metabolism by cytochromes P450 from modelling studies of CYP2D6-drug interactions.

Maréchal JD, Kemp CA, Roberts GC, Paine MJ, Wolf CR, Sutcliffe MJ.

Br J Pharmacol. 2008 Mar;153 Suppl 1:S82-9. Epub 2007 Nov 19. Review.

36.

Mutagenesis of morphinone reductase induces multiple reactive configurations and identifies potential ambiguity in kinetic analysis of enzyme tunneling mechanisms.

Pudney CR, Hay S, Pang J, Costello C, Leys D, Sutcliffe MJ, Scrutton NS.

J Am Chem Soc. 2007 Nov 14;129(45):13949-56. Epub 2007 Oct 16.

PMID:
17939663
37.

Activation gating of hERG potassium channels: S6 glycines are not required as gating hinges.

Hardman RM, Stansfeld PJ, Dalibalta S, Sutcliffe MJ, Mitcheson JS.

J Biol Chem. 2007 Nov 2;282(44):31972-81. Epub 2007 Sep 6.

38.

Analysis of classical and quantum paths for deprotonation of methylamine by methylamine dehydrogenase.

Ranaghan KE, Masgrau L, Scrutton NS, Sutcliffe MJ, Mulholland AJ.

Chemphyschem. 2007 Aug 24;8(12):1816-35.

PMID:
17676581
39.

The selectivity, voltage-dependence and acid sensitivity of the tandem pore potassium channel TASK-1: contributions of the pore domains.

Yuill KH, Stansfeld PJ, Ashmole I, Sutcliffe MJ, Stanfield PR.

Pflugers Arch. 2007 Nov;455(2):333-48. Epub 2007 Jun 1.

40.

New insights into the reductive half-reaction mechanism of aromatic amine dehydrogenase revealed by reaction with carbinolamine substrates.

Roujeinikova A, Hothi P, Masgrau L, Sutcliffe MJ, Scrutton NS, Leys D.

J Biol Chem. 2007 Aug 17;282(33):23766-77. Epub 2007 May 1.

41.

Drug block of the hERG potassium channel: insight from modeling.

Stansfeld PJ, Gedeck P, Gosling M, Cox B, Mitcheson JS, Sutcliffe MJ.

Proteins. 2007 Aug 1;68(2):568-80.

PMID:
17444521
42.

Specific extra chromosomes occur in a modal number dependent pattern in pediatric acute lymphoblastic leukemia.

Heerema NA, Raimondi SC, Anderson JR, Biegel J, Camitta BM, Cooley LD, Gaynon PS, Hirsch B, Magenis RE, McGavran L, Patil S, Pettenati MJ, Pullen J, Rao K, Roulston D, Schneider NR, Shuster JJ, Sanger W, Sutcliffe MJ, van Tuinen P, Watson MS, Carroll AJ.

Genes Chromosomes Cancer. 2007 Jul;46(7):684-93.

43.

Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase.

Masgrau L, Ranaghan KE, Scrutton NS, Mulholland AJ, Sutcliffe MJ.

J Phys Chem B. 2007 Mar 22;111(11):3032-47. Epub 2007 Mar 1.

PMID:
17388439
44.

Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: consistency of simulation and theory with experiment.

Johannissen LO, Hay S, Scrutton NS, Sutcliffe MJ.

J Phys Chem B. 2007 Mar 15;111(10):2631-8. Epub 2007 Feb 17.

PMID:
17305385
45.

Promoting motions in enzyme catalysis probed by pressure studies of kinetic isotope effects.

Hay S, Sutcliffe MJ, Scrutton NS.

Proc Natl Acad Sci U S A. 2007 Jan 9;104(2):507-12. Epub 2007 Jan 3.

46.
47.

Computational studies of enzyme mechanism: linking theory with experiment in the analysis of enzymic H-tunnelling.

Sutcliffe MJ, Scrutton NS.

Phys Chem Chem Phys. 2006 Oct 21;8(39):4510-6. Epub 2006 Aug 22.

PMID:
17047748
48.

Insights into drug metabolism from modelling studies of cytochrome P450-drug interactions.

Maréchal JD, Sutcliffe MJ.

Curr Top Med Chem. 2006;6(15):1619-26.

PMID:
16918473
49.

Inhibition of cancer cell growth by cyclin dependent kinase 4 inhibitors synthesized based on the structure of fascaplysin.

Mahale S, Aubry C, Jenkins PR, Maréchal JD, Sutcliffe MJ, Chaudhuri B.

Bioorg Chem. 2006 Oct;34(5):287-97. Epub 2006 Aug 14.

PMID:
16904725
50.

Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems.

Sutcliffe MJ, Masgrau L, Roujeinikova A, Johannissen LO, Hothi P, Basran J, Ranaghan KE, Mulholland AJ, Leys D, Scrutton NS.

Philos Trans R Soc Lond B Biol Sci. 2006 Aug 29;361(1472):1375-86. Review.

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