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Journal Abstract Search

416 related items for PubMed ID: 17849388

  • 21. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L, Liu H.
    J Comput Chem; 2002 Nov 30; 23(15):1404-15. PubMed ID: 12370943
    [Abstract] [Full Text] [Related]

  • 22. Molecular dynamics and free energy studies on the wild-type and mutated HIV-1 protease complexed with four approved drugs: mechanism of binding and drug resistance.
    Alcaro S, Artese A, Ceccherini-Silberstein F, Ortuso F, Perno CF, Sing T, Svicher V.
    J Chem Inf Model; 2009 Jul 30; 49(7):1751-61. PubMed ID: 19537723
    [Abstract] [Full Text] [Related]

  • 23. Continuum solvation models in the linear interaction energy method.
    Carlsson J, Andér M, Nervall M, Aqvist J.
    J Phys Chem B; 2006 Jun 22; 110(24):12034-41. PubMed ID: 16800513
    [Abstract] [Full Text] [Related]

  • 24. Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations.
    Bartels C, Widmer A, Ehrhardt C.
    J Comput Chem; 2005 Sep 22; 26(12):1294-305. PubMed ID: 15981257
    [Abstract] [Full Text] [Related]

  • 25. Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations.
    Durdagi S, Mavromoustakos T, Chronakis N, Papadopoulos MG.
    Bioorg Med Chem; 2008 Dec 01; 16(23):9957-74. PubMed ID: 18996019
    [Abstract] [Full Text] [Related]

  • 26. Molecular dynamic and free energy studies of primary resistance mutations in HIV-1 protease-ritonavir complexes.
    Aruksakunwong O, Wolschann P, Hannongbua S, Sompornpisut P.
    J Chem Inf Model; 2006 Dec 01; 46(5):2085-92. PubMed ID: 16995739
    [Abstract] [Full Text] [Related]

  • 27. Drug design: new inhibitors for HIV-1 protease based on Nelfinavir as lead.
    Perez MA, Fernandes PA, Ramos MJ.
    J Mol Graph Model; 2007 Oct 01; 26(3):634-42. PubMed ID: 17459746
    [Abstract] [Full Text] [Related]

  • 28. Relation between sequence and structure of HIV-1 protease inhibitor complexes: a model system for the analysis of protein flexibility.
    Zoete V, Michielin O, Karplus M.
    J Mol Biol; 2002 Jan 04; 315(1):21-52. PubMed ID: 11771964
    [Abstract] [Full Text] [Related]

  • 29. Interpretation of the binding affinities of PTP1B inhibitors with the MM-GB/SA method and the X-score scoring function.
    Zhang X, Li X, Wang R.
    J Chem Inf Model; 2009 Apr 04; 49(4):1033-48. PubMed ID: 19320460
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  • 32. Mapping hydration water molecules in the HIV-1 protease/DMP323 complex in solution by NMR spectroscopy.
    Wang YX, Freedberg DI, Grzesiek S, Torchia DA, Wingfield PT, Kaufman JD, Stahl SJ, Chang CH, Hodge CN.
    Biochemistry; 1996 Oct 01; 35(39):12694-704. PubMed ID: 8841113
    [Abstract] [Full Text] [Related]

  • 33. 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]

  • 34. Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease.
    Oehme DP, Brownlee RT, Wilson DJ.
    J Comput Chem; 2012 Dec 15; 33(32):2566-80. PubMed ID: 22915442
    [Abstract] [Full Text] [Related]

  • 35. An approach to rapid estimation of relative binding affinities of enzyme inhibitors: application to peptidomimetic inhibitors of the human immunodeficiency virus type 1 protease.
    Viswanadhan VN, Reddy MR, Wlodawer A, Varney MD, Weinstein JN.
    J Med Chem; 1996 Feb 02; 39(3):705-12. PubMed ID: 8576913
    [Abstract] [Full Text] [Related]

  • 36. Computational titration analysis of a multiprotic HIV-1 protease-ligand complex.
    Spyrakis F, Fornabaio M, Cozzini P, Mozzarelli A, Abraham DJ, Kellogg GE.
    J Am Chem Soc; 2004 Sep 29; 126(38):11764-5. PubMed ID: 15382890
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  • 38. Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation.
    Kolár M, Fanfrlík J, Hobza P.
    J Phys Chem B; 2011 Apr 28; 115(16):4718-24. PubMed ID: 21466174
    [Abstract] [Full Text] [Related]

  • 39. 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]

  • 40. X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
    Ringhofer S, Kallen J, Dutzler R, Billich A, Visser AJ, Scholz D, Steinhauser O, Schreiber H, Auer M, Kungl AJ.
    J Mol Biol; 1999 Mar 05; 286(4):1147-59. PubMed ID: 10047488
    [Abstract] [Full Text] [Related]

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