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Journal Abstract Search

154 related items for PubMed ID: 17068803

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  • 2. 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
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  • 3. Towards in silico lead optimization: scores from ensembles of protein/ligand conformations reliably correlate with biological activity.
    Popov VM, Yee WA, Anderson AC.
    Proteins; 2007 Feb 01; 66(2):375-87. PubMed ID: 17078091
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  • 7. Molecular docking with ligand attached water molecules.
    Lie MA, Thomsen R, Pedersen CN, Schiøtt B, Christensen MH.
    J Chem Inf Model; 2011 Apr 25; 51(4):909-17. PubMed ID: 21452852
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  • 8. Fully automated molecular mechanics based induced fit protein-ligand docking method.
    Koska J, Spassov VZ, Maynard AJ, Yan L, Austin N, Flook PK, Venkatachalam CM.
    J Chem Inf Model; 2008 Oct 25; 48(10):1965-73. PubMed ID: 18816046
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  • 12. Pharmacophore-based molecular docking to account for ligand flexibility.
    Joseph-McCarthy D, Thomas BE, Belmarsh M, Moustakas D, Alvarez JC.
    Proteins; 2003 May 01; 51(2):172-88. PubMed ID: 12660987
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  • 14. Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method.
    Stjernschantz E, Marelius J, Medina C, Jacobsson M, Vermeulen NP, Oostenbrink C.
    J Chem Inf Model; 2006 May 01; 46(5):1972-83. PubMed ID: 16995728
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  • 15. Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions.
    Ruvinsky AM.
    J Comput Chem; 2007 Jun 01; 28(8):1364-72. PubMed ID: 17342720
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  • 17. Direct estimation of entropy loss due to reduced translational and rotational motions upon molecular binding.
    Lu B, Wong CF.
    Biopolymers; 2005 Dec 05; 79(5):277-85. PubMed ID: 16078192
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  • 18. Calorimetric studies of ligand binding in R67 dihydrofolate reductase.
    Jackson M, Chopra S, Smiley RD, Maynord PO, Rosowsky A, London RE, Levy L, Kalman TI, Howell EE.
    Biochemistry; 2005 Sep 20; 44(37):12420-33. PubMed ID: 16156655
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  • 19. Flexibility and conformational entropy in protein-protein binding.
    Grünberg R, Nilges M, Leckner J.
    Structure; 2006 Apr 20; 14(4):683-93. PubMed ID: 16615910
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  • 20. In silico screening against wild-type and mutant Plasmodium falciparum dihydrofolate reductase.
    Fogel GB, Cheung M, Pittman E, Hecht D.
    J Mol Graph Model; 2008 Apr 20; 26(7):1145-52. PubMed ID: 18037315
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