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513 related items for PubMed ID: 22239272

  • 1. Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction.
    Polyak I, Reetz MT, Thiel W.
    J Am Chem Soc; 2012 Feb 08; 134(5):2732-41. PubMed ID: 22239272
    [Abstract] [Full Text] [Related]

  • 2. Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone.
    Polyak I, Reetz MT, Thiel W.
    J Phys Chem B; 2013 May 02; 117(17):4993-5001. PubMed ID: 23600847
    [Abstract] [Full Text] [Related]

  • 3. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.
    Dieterich JM, Werner HJ, Mata RA, Metz S, Thiel W.
    J Chem Phys; 2010 Jan 21; 132(3):035101. PubMed ID: 20095751
    [Abstract] [Full Text] [Related]

  • 4. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
    [Abstract] [Full Text] [Related]

  • 5. Mechanistic studies of cyclohexanone monooxygenase: chemical properties of intermediates involved in catalysis.
    Sheng D, Ballou DP, Massey V.
    Biochemistry; 2001 Sep 18; 40(37):11156-67. PubMed ID: 11551214
    [Abstract] [Full Text] [Related]

  • 6. Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates.
    Bermúdez E, Ventura ON, Eriksson LA, Saenz-Méndez P.
    Comput Biol Chem; 2014 Apr 18; 49():14-22. PubMed ID: 24530814
    [Abstract] [Full Text] [Related]

  • 7. The substrate-bound crystal structure of a Baeyer-Villiger monooxygenase exhibits a Criegee-like conformation.
    Yachnin BJ, Sprules T, McEvoy MB, Lau PC, Berghuis AM.
    J Am Chem Soc; 2012 May 09; 134(18):7788-95. PubMed ID: 22506764
    [Abstract] [Full Text] [Related]

  • 8. Crystal structures of cyclohexanone monooxygenase reveal complex domain movements and a sliding cofactor.
    Mirza IA, Yachnin BJ, Wang S, Grosse S, Bergeron H, Imura A, Iwaki H, Hasegawa Y, Lau PC, Berghuis AM.
    J Am Chem Soc; 2009 Jul 01; 131(25):8848-54. PubMed ID: 19385644
    [Abstract] [Full Text] [Related]

  • 9. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.
    Mata RA, Werner HJ, Thiel S, Thiel W.
    J Chem Phys; 2008 Jan 14; 128(2):025104. PubMed ID: 18205479
    [Abstract] [Full Text] [Related]

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  • 12. Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study.
    Díaz N, Suárez D.
    J Phys Chem B; 2008 Jul 17; 112(28):8412-24. PubMed ID: 18570467
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  • 17. Catalytic mechanism and product specificity of the histone lysine methyltransferase SET7/9: an ab initio QM/MM-FE study with multiple initial structures.
    Hu P, Zhang Y.
    J Am Chem Soc; 2006 Feb 01; 128(4):1272-8. PubMed ID: 16433545
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  • 18. Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.
    Altun A, Shaik S, Thiel W.
    J Comput Chem; 2006 Sep 01; 27(12):1324-37. PubMed ID: 16788908
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  • 19. The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations.
    Wong KY, Gao J.
    Biochemistry; 2007 Nov 20; 46(46):13352-69. PubMed ID: 17966992
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