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361 related items for PubMed ID: 14997538

  • 1. Free energy simulations and MM-PBSA analyses on the affinity and specificity of steroid binding to antiestradiol antibody.
    Laitinen T, Kankare JA, Peräkylä M.
    Proteins; 2004 Apr 01; 55(1):34-43. PubMed ID: 14997538
    [Abstract] [Full Text] [Related]

  • 2. Analysis of the binding energies of testosterone, 5alpha-dihydrotestosterone, androstenedione and dehydroepiandrosterone sulfate with an antitestosterone antibody.
    Nordman N, Valjakka J, Peräkylä M.
    Proteins; 2003 Jan 01; 50(1):135-43. PubMed ID: 12471606
    [Abstract] [Full Text] [Related]

  • 3. Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.
    van Lipzig MM, ter Laak AM, Jongejan A, Vermeulen NP, Wamelink M, Geerke D, Meerman JH.
    J Med Chem; 2004 Feb 12; 47(4):1018-30. PubMed ID: 14761204
    [Abstract] [Full Text] [Related]

  • 4. Comparative molecular dynamics simulations of histone deacetylase-like protein: binding modes and free energy analysis to hydroxamic acid inhibitors.
    Yan C, Xiu Z, Li X, Li S, Hao C, Teng H.
    Proteins; 2008 Oct 12; 73(1):134-49. PubMed ID: 18398905
    [Abstract] [Full Text] [Related]

  • 5. Structural analysis of antibody specificity. Detailed comparison of five Fab'-steroid complexes.
    Arevalo JH, Hassig CA, Stura EA, Sims MJ, Taussig MJ, Wilson IA.
    J Mol Biol; 1994 Sep 02; 241(5):663-90. PubMed ID: 8071992
    [Abstract] [Full Text] [Related]

  • 6. Functional characterization of an anti-estradiol antibody by site-directed mutagenesis and molecular modelling: modulation of binding properties and prominent role of the V(L) domain in estradiol recognition.
    Coulon S, Pellequer JL, Blachère T, Chartier M, Mappus E, Chen Sw SW, Cuilleron CY, Baty D.
    J Mol Recognit; 2002 Sep 02; 15(1):6-18. PubMed ID: 11870917
    [Abstract] [Full Text] [Related]

  • 7. Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches.
    Miyamoto S, Kollman PA.
    Proteins; 1993 Jul 02; 16(3):226-45. PubMed ID: 8346190
    [Abstract] [Full Text] [Related]

  • 8. Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods.
    Gouda H, Kuntz ID, Case DA, Kollman PA.
    Biopolymers; 2003 Jan 02; 68(1):16-34. PubMed ID: 12579577
    [Abstract] [Full Text] [Related]

  • 9. Energetic analysis of binding of progesterone and 5 beta-androstane-3,17-dione to anti-progesterone antibody DB3 using molecular dynamics and free energy calculations.
    Peräkylä M, Nordman N.
    Protein Eng; 2001 Oct 02; 14(10):753-8. PubMed ID: 11739893
    [Abstract] [Full Text] [Related]

  • 10. Highly specific anti-estradiol antibodies: structural characterisation and binding diversity.
    Monnet C, Bettsworth F, Stura EA, Le Du MH, Ménez R, Derrien L, Zinn-Justin S, Gilquin B, Sibaï G, Battail-Poirot N, Jolivet M, Ménez A, Arnaud M, Ducancel F, Charbonnier JB.
    J Mol Biol; 2002 Jan 25; 315(4):699-712. PubMed ID: 11812141
    [Abstract] [Full Text] [Related]

  • 11. Importance of polar solvation for cross-reactivity of antibody and its variants with steroids.
    Kar P, Lipowsky R, Knecht V.
    J Phys Chem B; 2011 Jun 16; 115(23):7661-9. PubMed ID: 21595427
    [Abstract] [Full Text] [Related]

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  • 13. Molecular basis of crossreactivity and the limits of antibody-antigen complementarity.
    Arevalo JH, Taussig MJ, Wilson IA.
    Nature; 1993 Oct 28; 365(6449):859-63. PubMed ID: 8413674
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  • 16. Interaction identification of Zif268 and TATA(ZF) proteins with GC-/AT-rich DNA sequence: A theoretical study.
    Yang B, Zhu Y, Wang Y, Chen G.
    J Comput Chem; 2011 Feb 28; 32(3):416-28. PubMed ID: 20658568
    [Abstract] [Full Text] [Related]

  • 17. Inclusion mechanism of steroid drugs into beta-cyclodextrins. Insights from free energy calculations.
    Cai W, Sun T, Liu P, Chipot C, Shao X.
    J Phys Chem B; 2009 Jun 04; 113(22):7836-43. PubMed ID: 19425557
    [Abstract] [Full Text] [Related]

  • 18. Mouse 17alpha-hydroxysteroid dehydrogenase (AKR1C21) binds steroids differently from other aldo-keto reductases: identification and characterization of amino acid residues critical for substrate binding.
    Faucher F, Cantin L, Pereira de Jésus-Tran K, Lemieux M, Luu-The V, Labrie F, Breton R.
    J Mol Biol; 2007 Jun 01; 369(2):525-40. PubMed ID: 17442338
    [Abstract] [Full Text] [Related]

  • 19. Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase--evidence from molecular dynamics simulations and MM-PBSA calculations.
    Treesuwan W, Hannongbua S.
    J Mol Graph Model; 2009 Jun 01; 27(8):921-9. PubMed ID: 19414275
    [Abstract] [Full Text] [Related]

  • 20. Three-dimensional structure of an anti-steroid Fab' and progesterone-Fab' complex.
    Arevalo JH, Stura EA, Taussig MJ, Wilson IA.
    J Mol Biol; 1993 May 05; 231(1):103-18. PubMed ID: 8496956
    [Abstract] [Full Text] [Related]

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