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Journal Abstract Search

143 related items for PubMed ID: 21585710

  • 1. Assessing protein kinase selectivity with molecular dynamics and mm-pbsa binding free energy calculations.
    Muzzioli E, Del Rio A, Rastelli G.
    Chem Biol Drug Des; 2011 Aug; 78(2):252-9. PubMed ID: 21585710
    [Abstract] [Full Text] [Related]

  • 2. Can MM-PBSA calculations predict the specificities of protein kinase inhibitors?
    Page CS, Bates PA.
    J Comput Chem; 2006 Dec; 27(16):1990-2007. PubMed ID: 17036304
    [Abstract] [Full Text] [Related]

  • 3. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
    [Abstract] [Full Text] [Related]

  • 4. Explicitly solvated ligand contribution to continuum solvation models for binding free energies: selectivity of theophylline binding to an RNA aptamer.
    Freedman H, Huynh LP, Le L, Cheatham TE, Tuszynski JA, Truong TN.
    J Phys Chem B; 2010 Feb 18; 114(6):2227-37. PubMed ID: 20099932
    [Abstract] [Full Text] [Related]

  • 5. Molecular insight into pseudolysin inhibition using the MM-PBSA and LIE methods.
    Adekoya OA, Willassen NP, Sylte I.
    J Struct Biol; 2006 Feb 18; 153(2):129-44. PubMed ID: 16376106
    [Abstract] [Full Text] [Related]

  • 6. Studies of the mechanism of selectivity of protein tyrosine phosphatase 1B (PTP1B) bidentate inhibitors using molecular dynamics simulations and free energy calculations.
    Fang L, Zhang H, Cui W, Ji M.
    J Chem Inf Model; 2008 Oct 18; 48(10):2030-41. PubMed ID: 18831546
    [Abstract] [Full Text] [Related]

  • 7. Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase.
    Archontis G, Simonson T, Karplus M.
    J Mol Biol; 2001 Feb 16; 306(2):307-27. PubMed ID: 11237602
    [Abstract] [Full Text] [Related]

  • 8. Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design.
    Zhou Z, Bates M, Madura JD.
    Proteins; 2006 Nov 15; 65(3):580-92. PubMed ID: 16972282
    [Abstract] [Full Text] [Related]

  • 9. Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach.
    Grazioso G, Cavalli A, De Amici M, Recanatini M, De Micheli C.
    J Comput Chem; 2008 Nov 30; 29(15):2593-602. PubMed ID: 18478580
    [Abstract] [Full Text] [Related]

  • 10. Molecular dynamics investigation on a series of HIV protease inhibitors: assessing the performance of MM-PBSA and MM-GBSA approaches.
    Srivastava HK, Sastry GN.
    J Chem Inf Model; 2012 Nov 26; 52(11):3088-98. PubMed ID: 23121465
    [Abstract] [Full Text] [Related]

  • 11. Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies.
    Hou T, Zhu L, Chen L, Xu X.
    J Chem Inf Comput Sci; 2003 Nov 26; 43(1):273-87. PubMed ID: 12546563
    [Abstract] [Full Text] [Related]

  • 12. Analyzing the robustness of the MM/PBSA free energy calculation method: application to DNA conformational transitions.
    Brice AR, Dominy BN.
    J Comput Chem; 2011 May 26; 32(7):1431-40. PubMed ID: 21284003
    [Abstract] [Full Text] [Related]

  • 13. Probing interaction requirements in PTP1B inhibitors: a comparative molecular dynamics study.
    Kumar R, Shinde RN, Ajay D, Sobhia ME.
    J Chem Inf Model; 2010 Jun 28; 50(6):1147-58. PubMed ID: 20455572
    [Abstract] [Full Text] [Related]

  • 14. Activity prediction and structural insights of extracellular signal-regulated kinase 2 inhibitors with molecular dynamics simulations.
    Del Rio A, Baldi BF, Rastelli G.
    Chem Biol Drug Des; 2009 Dec 28; 74(6):630-5. PubMed ID: 19843074
    [Abstract] [Full Text] [Related]

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  • 16. A challenging system: free energy prediction for factor Xa.
    Wallnoefer HG, Liedl KR, Fox T.
    J Comput Chem; 2011 Jun 28; 32(8):1743-52. PubMed ID: 21374633
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  • 18. Minimum sequence requirements for selective RNA-ligand binding: a molecular mechanics algorithm using molecular dynamics and free-energy techniques.
    Anderson PC, Mecozzi S.
    J Comput Chem; 2006 Nov 15; 27(14):1631-40. PubMed ID: 16900493
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