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Journal Abstract Search

209 related items for PubMed ID: 20099932

  • 61.
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  • 62.
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  • 63. Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSA.
    Genheden S, Nilsson I, Ryde U.
    J Chem Inf Model; 2011 Apr 25; 51(4):947-58. PubMed ID: 21417269
    [Abstract] [Full Text] [Related]

  • 64. QM/MM-PBSA method to estimate free energies for reactions in proteins.
    Kaukonen M, Söderhjelm P, Heimdal J, Ryde U.
    J Phys Chem B; 2008 Oct 02; 112(39):12537-48. PubMed ID: 18781715
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  • 65.
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  • 66. Molecular insights into 14-membered macrolides using the MM-PBSA method.
    Yam WK, Wahab HA.
    J Chem Inf Model; 2009 Jun 02; 49(6):1558-67. PubMed ID: 19469526
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  • 67. Energetic basis of molecular recognition in a DNA aptamer.
    Bishop GR, Ren J, Polander BC, Jeanfreau BD, Trent JO, Chaires JB.
    Biophys Chem; 2007 Mar 02; 126(1-3):165-75. PubMed ID: 16914261
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  • 68. I-SOLV: a new surface-based empirical model for computing solvation free energies.
    Wang R, Lin F, Xu Y, Cheng T.
    J Mol Graph Model; 2007 Jul 02; 26(1):368-77. PubMed ID: 17317248
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  • 69. Test MM-PB/SA on true conformational ensembles of protein-ligand complexes.
    Li Y, Liu Z, Wang R.
    J Chem Inf Model; 2010 Sep 27; 50(9):1682-92. PubMed ID: 20695488
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  • 70.
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  • 71. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
    Geerke DP, van Gunsteren WF.
    J Phys Chem B; 2007 Jun 14; 111(23):6425-36. PubMed ID: 17508737
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  • 72.
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  • 73. Hit identification and binding mode predictions by rigorous free energy simulations.
    Michel J, Essex JW.
    J Med Chem; 2008 Nov 13; 51(21):6654-64. PubMed ID: 18834104
    [Abstract] [Full Text] [Related]

  • 74. Calculation of protein-ligand binding free energy using smooth reaction path generation (SRPG) method: a comparison of the explicit water model, gb/sa model and docking score function.
    Mitomo D, Fukunishi Y, Higo J, Nakamura H.
    Genome Inform; 2009 Oct 13; 23(1):85-97. PubMed ID: 20180264
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  • 75. Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
    Gohlke H, Case DA.
    J Comput Chem; 2004 Jan 30; 25(2):238-50. PubMed ID: 14648622
    [Abstract] [Full Text] [Related]

  • 76. Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.
    Hou T, Wang J, Li Y, Wang W.
    J Chem Inf Model; 2011 Jan 24; 51(1):69-82. PubMed ID: 21117705
    [Abstract] [Full Text] [Related]

  • 77. Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.
    Fox SJ, Dziedzic J, Fox T, Tautermann CS, Skylaris CK.
    Proteins; 2014 Dec 24; 82(12):3335-46. PubMed ID: 25212393
    [Abstract] [Full Text] [Related]

  • 78. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.
    Liu J, He X, Zhang JZ.
    J Chem Inf Model; 2013 Jun 24; 53(6):1306-14. PubMed ID: 23651068
    [Abstract] [Full Text] [Related]

  • 79. Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
    Godschalk F, Genheden S, Söderhjelm P, Ryde U.
    Phys Chem Chem Phys; 2013 May 28; 15(20):7731-9. PubMed ID: 23595060
    [Abstract] [Full Text] [Related]

  • 80. Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening.
    Cao R, Huang N, Wang Y.
    J Chem Inf Model; 2014 Jul 28; 54(7):1987-96. PubMed ID: 24977649
    [Abstract] [Full Text] [Related]

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