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Pubmed for Handhelds

PUBMED FOR HANDHELDS

Journal Abstract Search

652 related items for PubMed ID: 21554075

  • 81. Advances in Docking.
    Sulimov VB, Kutov DC, Sulimov AV.
    Curr Med Chem; 2019; 26(42):7555-7580. PubMed ID: 30182836
    [Abstract] [Full Text] [Related]

  • 82. A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).
    Ekhteiari Salmas R, Serhat Is Y, Durdagi S, Stein M, Yurtsever M.
    J Biomol Struct Dyn; 2018 Aug; 36(10):2668-2677. PubMed ID: 28805144
    [Abstract] [Full Text] [Related]

  • 83. 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; 82(12):3335-46. PubMed ID: 25212393
    [Abstract] [Full Text] [Related]

  • 84. Optimizing the affinity and specificity of ligand binding with the inclusion of solvation effect.
    Yan Z, Wang J.
    Proteins; 2015 Sep; 83(9):1632-42. PubMed ID: 26111900
    [Abstract] [Full Text] [Related]

  • 85. Incorporating replacement free energy of binding-site waters in molecular docking.
    Sun H, Zhao L, Peng S, Huang N.
    Proteins; 2014 Sep; 82(9):1765-76. PubMed ID: 24549784
    [Abstract] [Full Text] [Related]

  • 86. Free energy calculations to estimate ligand-binding affinities in structure-based drug design.
    Reddy MR, Reddy CR, Rathore RS, Erion MD, Aparoy P, Reddy RN, Reddanna P.
    Curr Pharm Des; 2014 Sep; 20(20):3323-37. PubMed ID: 23947646
    [Abstract] [Full Text] [Related]

  • 87. QM and QM/MM simulations of proteins.
    Steinbrecher T, Elstner M.
    Methods Mol Biol; 2013 Sep; 924():91-124. PubMed ID: 23034747
    [Abstract] [Full Text] [Related]

  • 88. HotLig: a molecular surface-directed approach to scoring protein-ligand interactions.
    Wang SH, Wu YT, Kuo SC, Yu J.
    J Chem Inf Model; 2013 Aug 26; 53(8):2181-95. PubMed ID: 23862697
    [Abstract] [Full Text] [Related]

  • 89. Protein structure-based drug design: from docking to molecular dynamics.
    Śledź P, Caflisch A.
    Curr Opin Struct Biol; 2018 Feb 26; 48():93-102. PubMed ID: 29149726
    [Abstract] [Full Text] [Related]

  • 90.
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  • 91. Linear interaction energy: method and applications in drug design.
    Gutiérrez-de-Terán H, Aqvist J.
    Methods Mol Biol; 2012 Feb 26; 819():305-23. PubMed ID: 22183545
    [Abstract] [Full Text] [Related]

  • 92.
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  • 93. FEW: a workflow tool for free energy calculations of ligand binding.
    Homeyer N, Gohlke H.
    J Comput Chem; 2013 Apr 30; 34(11):965-73. PubMed ID: 23288722
    [Abstract] [Full Text] [Related]

  • 94. In silico binding free energy predictability with π-π interaction energy-augmented scoring function: benzimidazole Raf inhibitors as a case study.
    Chung JY, Cho SJ, Cho AE, Hah JM.
    Bioorg Med Chem Lett; 2012 May 01; 22(9):3278-83. PubMed ID: 22464457
    [Abstract] [Full Text] [Related]

  • 95. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
    Otsuka T, Okimoto N, Taiji M.
    J Comput Chem; 2015 Nov 15; 36(30):2209-18. PubMed ID: 26400829
    [Abstract] [Full Text] [Related]

  • 96. Protein-Ligand Binding Free Energy Calculations with FEP.
    Wang L, Chambers J, Abel R.
    Methods Mol Biol; 2019 Nov 15; 2022():201-232. PubMed ID: 31396905
    [Abstract] [Full Text] [Related]

  • 97. Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
    Genheden S, Ryde U, Söderhjelm P.
    J Comput Chem; 2015 Oct 30; 36(28):2114-24. PubMed ID: 26280564
    [Abstract] [Full Text] [Related]

  • 98. A large-scale test of free-energy simulation estimates of protein-ligand binding affinities.
    Mikulskis P, Genheden S, Ryde U.
    J Chem Inf Model; 2014 Oct 27; 54(10):2794-806. PubMed ID: 25264937
    [Abstract] [Full Text] [Related]

  • 99. Scoring functions for prediction of protein-ligand interactions.
    Wang JC, Lin JH.
    Curr Pharm Des; 2013 Oct 27; 19(12):2174-82. PubMed ID: 23016847
    [Abstract] [Full Text] [Related]

  • 100. DSX: a knowledge-based scoring function for the assessment of protein-ligand complexes.
    Neudert G, Klebe G.
    J Chem Inf Model; 2011 Oct 24; 51(10):2731-45. PubMed ID: 21863864
    [Abstract] [Full Text] [Related]

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