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Journal Abstract Search

147 related items for PubMed ID: 10842341

  • 1. Dynamic ligand design and combinatorial optimization: designing inhibitors to endothiapepsin.
    Stultz CM, Karplus M.
    Proteins; 2000 Aug 01; 40(2):258-89. PubMed ID: 10842341
    [Abstract] [Full Text] [Related]

  • 2. An automated method for dynamic ligand design.
    Miranker A, Karplus M.
    Proteins; 1995 Dec 01; 23(4):472-90. PubMed ID: 8749844
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  • 3. MCSS functionality maps for a flexible protein.
    Stultz CM, Karplus M.
    Proteins; 1999 Dec 01; 37(4):512-29. PubMed ID: 10651268
    [Abstract] [Full Text] [Related]

  • 4. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
    Sham YY, Chu ZT, Tao H, Warshel A.
    Proteins; 2000 Jun 01; 39(4):393-407. PubMed ID: 10813821
    [Abstract] [Full Text] [Related]

  • 5. Thermodynamic mapping of the inhibitor site of the aspartic protease endothiapepsin.
    Gómez J, Freire E.
    J Mol Biol; 1995 Sep 22; 252(3):337-50. PubMed ID: 7563055
    [Abstract] [Full Text] [Related]

  • 6. FDS: flexible ligand and receptor docking with a continuum solvent model and soft-core energy function.
    Taylor RD, Jewsbury PJ, Essex JW.
    J Comput Chem; 2003 Oct 22; 24(13):1637-56. PubMed ID: 12926007
    [Abstract] [Full Text] [Related]

  • 7. Structure-based thermodynamic design of peptide ligands: application to peptide inhibitors of the aspartic protease endothiapepsin.
    Luque I, Gómez J, Semo N, Freire E.
    Proteins; 1998 Jan 22; 30(1):74-85. PubMed ID: 9443342
    [Abstract] [Full Text] [Related]

  • 8. Charge optimization of the interface between protein kinases and their ligands.
    Sims PA, Wong CF, McCammon JA.
    J Comput Chem; 2004 Aug 22; 25(11):1416-29. PubMed ID: 15185335
    [Abstract] [Full Text] [Related]

  • 9. New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy.
    Ruvinsky AM, Kozintsev AV.
    J Comput Chem; 2005 Aug 22; 26(11):1089-95. PubMed ID: 15929088
    [Abstract] [Full Text] [Related]

  • 10. Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization.
    Hartenfeller M, Proschak E, Schüller A, Schneider G.
    Chem Biol Drug Des; 2008 Jul 22; 72(1):16-26. PubMed ID: 18564216
    [Abstract] [Full Text] [Related]

  • 11. Calculating proton uptake/release and binding free energy taking into account ionization and conformation changes induced by protein-inhibitor association: application to plasmepsin, cathepsin D and endothiapepsin-pepstatin complexes.
    Alexov E.
    Proteins; 2004 Aug 15; 56(3):572-84. PubMed ID: 15229889
    [Abstract] [Full Text] [Related]

  • 12. Computation of the contribution from the cavity effect to protein-ligand binding free energy.
    Grigoriev FV, Gabin SN, Romanov AN, Sulimov VB.
    J Phys Chem B; 2008 Dec 04; 112(48):15355-60. PubMed ID: 18991438
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