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185 related items for PubMed ID: 18850694

  • 21. Density functional theory (DFT) and combined quantum mechanical/molecular mechanics (QM/MM) studies on the oxygen activation step in nitric oxide synthase enzymes.
    de Visser SP.
    Biochem Soc Trans; 2009 Apr; 37(Pt 2):373-7. PubMed ID: 19290865
    [Abstract] [Full Text] [Related]

  • 22. New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models.
    Oda A, Yamaotsu N, Hirono S.
    J Comput Chem; 2005 Jun; 26(8):818-26. PubMed ID: 15812779
    [Abstract] [Full Text] [Related]

  • 23. Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).
    Altun A, Kumar D, Neese F, Thiel W.
    J Phys Chem A; 2008 Dec 18; 112(50):12904-10. PubMed ID: 18543897
    [Abstract] [Full Text] [Related]

  • 24. Evidence for basic ferryls in cytochromes P450.
    Behan RK, Hoffart LM, Stone KL, Krebs C, Green MT.
    J Am Chem Soc; 2006 Sep 06; 128(35):11471-4. PubMed ID: 16939270
    [Abstract] [Full Text] [Related]

  • 25. On the identity and reactivity patterns of the "second oxidant" of the T252A mutant of cytochrome P450cam in the oxidation of 5-methylenenylcamphor.
    Hirao H, Kumar D, Shaik S.
    J Inorg Biochem; 2006 Dec 06; 100(12):2054-68. PubMed ID: 17084458
    [Abstract] [Full Text] [Related]

  • 26. Evidence for stabilization of the low-spin state of cytochrome P450 due to shortening of the proximal heme bond.
    Segall MD, Payne MC, Ellis W, Tucker GT, Boyes N.
    Chem Res Toxicol; 1998 Aug 06; 11(8):962-6. PubMed ID: 9705759
    [Abstract] [Full Text] [Related]

  • 27. On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: a theoretical study.
    Mladenovic M, Fink RF, Thiel W, Schirmeister T, Engels B.
    J Am Chem Soc; 2008 Jul 09; 130(27):8696-705. PubMed ID: 18557615
    [Abstract] [Full Text] [Related]

  • 28. Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases.
    Hersleth HP, Ryde U, Rydberg P, Görbitz CH, Andersson KK.
    J Inorg Biochem; 2006 Apr 09; 100(4):460-76. PubMed ID: 16510192
    [Abstract] [Full Text] [Related]

  • 29. The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations.
    Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S.
    J Am Chem Soc; 2002 Jul 10; 124(27):8142-51. PubMed ID: 12095360
    [Abstract] [Full Text] [Related]

  • 30. Formation of the active species of cytochrome p450 by using iodosylbenzene: a case for spin-selective reactivity.
    Cho KB, Moreau Y, Kumar D, Rock DA, Jones JP, Shaik S.
    Chemistry; 2007 Jul 10; 13(14):4103-15. PubMed ID: 17367100
    [Abstract] [Full Text] [Related]

  • 31. Two-state reactivity, electromerism, tautomerism, and "surprise" isomers in the formation of compound II of the enzyme horseradish peroxidase from the principal species, compound I.
    Derat E, Shaik S.
    J Am Chem Soc; 2006 Jun 28; 128(25):8185-98. PubMed ID: 16787083
    [Abstract] [Full Text] [Related]

  • 32. Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes.
    Altun A, Thiel W.
    J Phys Chem B; 2005 Jan 27; 109(3):1268-80. PubMed ID: 16851091
    [Abstract] [Full Text] [Related]

  • 33. Spectroscopic characterization of the iron-oxo intermediate in cytochrome P450.
    Jung C, Schünemann V, Lendzian F, Trautwein AX, Contzen J, Galander M, Böttger LH, Richter M, Barra AL.
    Biol Chem; 2005 Oct 27; 386(10):1043-53. PubMed ID: 16218876
    [Abstract] [Full Text] [Related]

  • 34. Rapid freeze-quench ENDOR study of chloroperoxidase compound I: the site of the radical.
    Kim SH, Perera R, Hager LP, Dawson JH, Hoffman BM.
    J Am Chem Soc; 2006 May 03; 128(17):5598-9. PubMed ID: 16637602
    [Abstract] [Full Text] [Related]

  • 35. QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase.
    Bathelt CM, Mulholland AJ, Harvey JN.
    Dalton Trans; 2005 Nov 07; (21):3470-6. PubMed ID: 16234927
    [Abstract] [Full Text] [Related]

  • 36. Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.
    Xiong Y, Lu HT, Zhan CG.
    J Comput Chem; 2008 Jun 07; 29(8):1259-67. PubMed ID: 18161687
    [Abstract] [Full Text] [Related]

  • 37. How is a metabolic intermediate formed in the mechanism-based inactivation of cytochrome P450 by using 1,1-dimethylhydrazine: hydrogen abstraction or nitrogen oxidation?
    Hirao H, Chuanprasit P, Cheong YY, Wang X.
    Chemistry; 2013 Jun 03; 19(23):7361-9. PubMed ID: 23592585
    [Abstract] [Full Text] [Related]

  • 38. On the functional role of a water molecule in clade 3 catalases: a proposal for the mechanism by which NADPH prevents the formation of compound II.
    Sicking W, Korth HG, de Groot H, Sustmann R.
    J Am Chem Soc; 2008 Jun 11; 130(23):7345-56. PubMed ID: 18479132
    [Abstract] [Full Text] [Related]

  • 39. QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9.
    Bathelt CM, Mulholland AJ, Harvey JN.
    J Phys Chem A; 2008 Dec 18; 112(50):13149-56. PubMed ID: 18754597
    [Abstract] [Full Text] [Related]

  • 40. Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein.
    Chen H, Ikeda-Saito M, Shaik S.
    J Am Chem Soc; 2008 Nov 05; 130(44):14778-90. PubMed ID: 18847206
    [Abstract] [Full Text] [Related]

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