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Journal Abstract Search

374 related items for PubMed ID: 18225901

  • 1. Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.
    Stoica I, Sadiq SK, Coveney PV.
    J Am Chem Soc; 2008 Feb 27; 130(8):2639-48. PubMed ID: 18225901
    [Abstract] [Full Text] [Related]

  • 2. Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations.
    Lepsík M, Kríz Z, Havlas Z.
    Proteins; 2004 Nov 01; 57(2):279-93. PubMed ID: 15340915
    [Abstract] [Full Text] [Related]

  • 3. Structural and dynamical properties of different protonated states of mutant HIV-1 protease complexed with the saquinavir inhibitor studied by molecular dynamics simulations.
    Aruksakunwong O, Wittayanarakul K, Sompornpisut P, Sanghiran V, Parasuk V, Hannongbua S.
    J Mol Graph Model; 2006 Nov 01; 25(3):324-32. PubMed ID: 16504560
    [Abstract] [Full Text] [Related]

  • 4. Insight into analysis of interactions of saquinavir with HIV-1 protease in comparison between the wild-type and G48V and G48V/L90M mutants based on QM and QM/MM calculations.
    Saen-oon S, Aruksakunwong O, Wittayanarakul K, Sompornpisut P, Hannongbua S.
    J Mol Graph Model; 2007 Nov 01; 26(4):720-7. PubMed ID: 17543558
    [Abstract] [Full Text] [Related]

  • 5. Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance.
    Hou T, Yu R.
    J Med Chem; 2007 Mar 22; 50(6):1177-88. PubMed ID: 17300185
    [Abstract] [Full Text] [Related]

  • 6. Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors.
    Wittayanarakul K, Hannongbua S, Feig M.
    J Comput Chem; 2008 Apr 15; 29(5):673-85. PubMed ID: 17849388
    [Abstract] [Full Text] [Related]

  • 7. Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.
    Sadiq SK, Wright D, Watson SJ, Zasada SJ, Stoica I, Coveney PV.
    J Chem Inf Model; 2008 Sep 15; 48(9):1909-19. PubMed ID: 18710212
    [Abstract] [Full Text] [Related]

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  • 9. Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases.
    Sadiq SK, Wright DW, Kenway OA, Coveney PV.
    J Chem Inf Model; 2010 May 24; 50(5):890-905. PubMed ID: 20384328
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  • 11. Kinetic properties of saquinavir-resistant mutants of human immunodeficiency virus type 1 protease and their implications in drug resistance in vivo.
    Ermolieff J, Lin X, Tang J.
    Biochemistry; 1997 Oct 07; 36(40):12364-70. PubMed ID: 9315877
    [Abstract] [Full Text] [Related]

  • 12. Crystal structure of an in vivo HIV-1 protease mutant in complex with saquinavir: insights into the mechanisms of drug resistance.
    Hong L, Zhang XC, Hartsuck JA, Tang J.
    Protein Sci; 2000 Oct 07; 9(10):1898-904. PubMed ID: 11106162
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  • 13. A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
    Vega S, Kang LW, Velazquez-Campoy A, Kiso Y, Amzel LM, Freire E.
    Proteins; 2004 May 15; 55(3):594-602. PubMed ID: 15103623
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  • 14. Systematic molecular dynamics, MM-PBSA, and ab initio approaches to the saquinavir resistance mechanism in HIV-1 PR due to 11 double and multiple mutations.
    Tzoupis H, Leonis G, Avramopoulos A, Mavromoustakos T, Papadopoulos MG.
    J Phys Chem B; 2014 Aug 14; 118(32):9538-52. PubMed ID: 25036111
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  • 16. Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic simulations.
    Hu GD, Zhu T, Zhang SL, Wang D, Zhang QG.
    Eur J Med Chem; 2010 Jan 14; 45(1):227-35. PubMed ID: 19910081
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  • 18. Structural parameterization of the binding enthalpy of small ligands.
    Luque I, Freire E.
    Proteins; 2002 Nov 01; 49(2):181-90. PubMed ID: 12210999
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  • 20. Importance of polar solvation and configurational entropy for design of antiretroviral drugs targeting HIV-1 protease.
    Kar P, Lipowsky R, Knecht V.
    J Phys Chem B; 2013 May 16; 117(19):5793-805. PubMed ID: 23614718
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