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140 related items for PubMed ID: 12699383

  • 1. Construction and assessment of models of CYP2E1: predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations.
    Park JY, Harris D.
    J Med Chem; 2003 Apr 24; 46(9):1645-60. PubMed ID: 12699383
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  • 4. Theoretical study of the ligand-CYP2B4 complexes: effect of structure on binding free energies and heme spin state.
    Harris DL, Park JY, Gruenke L, Waskell L.
    Proteins; 2004 Jun 01; 55(4):895-914. PubMed ID: 15146488
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  • 5. Functional characterization of human and cynomolgus monkey cytochrome P450 2E1 enzymes.
    Hanioka N, Yamamoto M, Iwabu H, Jinno H, Tanaka-Kagawa T, Naito S, Shimizu T, Masuda K, Katsu T, Narimatsu S.
    Life Sci; 2007 Oct 27; 81(19-20):1436-45. PubMed ID: 17935737
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  • 6. Analysis of CYP2D6 substrate interactions by computational methods.
    Ito Y, Kondo H, Goldfarb PS, Lewis DF.
    J Mol Graph Model; 2008 Feb 27; 26(6):947-56. PubMed ID: 17764997
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  • 7. Identification of a ubiquitination-Target/Substrate-interaction domain of cytochrome P-450 (CYP) 2E1.
    Banerjee A, Kocarek TA, Novak RF.
    Drug Metab Dispos; 2000 Feb 27; 28(2):118-24. PubMed ID: 10640507
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  • 8. Prediction of HIV-1 integrase/viral DNA interactions in the catalytic domain by fast molecular docking.
    Adesokan AA, Roberts VA, Lee KW, Lins RD, Briggs JM.
    J Med Chem; 2004 Feb 12; 47(4):821-8. PubMed ID: 14761184
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  • 10. Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.
    Koca J, Zhan CG, Rittenhouse RC, Ornstein RL.
    J Comput Chem; 2003 Feb 12; 24(3):368-78. PubMed ID: 12548728
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  • 12. Molecular docking of balanol to dynamics snapshots of protein kinase A.
    Wong CF, Kua J, Zhang Y, Straatsma TP, McCammon JA.
    Proteins; 2005 Dec 01; 61(4):850-8. PubMed ID: 16245317
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  • 13. Structural and energetic analysis to provide insight residues of CYP2C9, 2C11 and 2E1 involved in valproic acid dehydrogenation selectivity.
    Bello M, Mendieta-Wejebe JE, Correa-Basurto J.
    Biochem Pharmacol; 2014 Jul 15; 90(2):145-58. PubMed ID: 24794636
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  • 14. Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.
    Wu G, Robertson DH, Brooks CL, Vieth M.
    J Comput Chem; 2003 Oct 15; 24(13):1549-62. PubMed ID: 12925999
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  • 15. Electronic structure, bonding, spectroscopy and energetics of Fe-dependent nitrile hydratase active-site models.
    Greene SN, Richards NG.
    Inorg Chem; 2006 Jan 09; 45(1):17-36. PubMed ID: 16390037
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  • 16. The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations.
    Valiev M, Kawai R, Adams JA, Weare JH.
    J Am Chem Soc; 2003 Aug 20; 125(33):9926-7. PubMed ID: 12914447
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  • 17. Construction of a CYP2E1-template system for prediction of the metabolism on both site and preference order.
    Yamazoe Y, Ito K, Yoshinari K.
    Drug Metab Rev; 2011 Nov 20; 43(4):409-39. PubMed ID: 22017508
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  • 18. Cloning of canine cytochrome P450 2E1 cDNA: identification and characterization of two variant alleles.
    Lankford SM, Bai SA, Goldstein JA.
    Drug Metab Dispos; 2000 Aug 20; 28(8):981-6. PubMed ID: 10901710
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  • 20. Effects of variable docking conditions and scoring functions on corresponding protein-aligned comparative molecular field analysis models constructed from diverse human protein tyrosine phosphatase 1B inhibitors.
    Taha MO, AlDamen MA.
    J Med Chem; 2005 Dec 15; 48(25):8016-34. PubMed ID: 16335926
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