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Journal Abstract Search

484 related items for PubMed ID: 21303099

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  • 23. Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations.
    Deng Y, Roux B.
    J Chem Phys; 2008 Mar 21; 128(11):115103. PubMed ID: 18361618
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  • 24. Prediction of ligand-receptor binding thermodynamics by free energy force field three-dimensional quantitative structure-activity relationship analysis: applications to a set of glucose analogue inhibitors of glycogen phosphorylase.
    Venkatarangan P, Hopfinger AJ.
    J Med Chem; 1999 Jun 17; 42(12):2169-79. PubMed ID: 10377222
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  • 25. Design of multi-binding-site inhibitors, ligand efficiency, and consensus screening of avian influenza H5N1 wild-type neuraminidase and of the oseltamivir-resistant H274Y variant.
    García-Sosa AT, Sild S, Maran U.
    J Chem Inf Model; 2008 Oct 17; 48(10):2074-80. PubMed ID: 18847186
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  • 26. Calculation of binding free energies of inhibitors to plasmepsin II.
    Steiner D, Oostenbrink C, Diederich F, Zürcher M, van Gunsteren WF.
    J Comput Chem; 2011 Jul 15; 32(9):1801-12. PubMed ID: 21488062
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  • 27. Direct calculation of the binding free energies of FKBP ligands.
    Fujitani H, Tanida Y, Ito M, Jayachandran G, Snow CD, Shirts MR, Sorin EJ, Pande VS.
    J Chem Phys; 2005 Aug 22; 123(8):084108. PubMed ID: 16164283
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  • 28. A semiempirical free energy force field with charge-based desolvation.
    Huey R, Morris GM, Olson AJ, Goodsell DS.
    J Comput Chem; 2007 Apr 30; 28(6):1145-52. PubMed ID: 17274016
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  • 29. Protein-ligand binding affinity by nonequilibrium free energy methods.
    Cossins BP, Foucher S, Edge CM, Essex JW.
    J Phys Chem B; 2008 Nov 27; 112(47):14985-92. PubMed ID: 18973369
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  • 30. Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules.
    Amadasi A, Spyrakis F, Cozzini P, Abraham DJ, Kellogg GE, Mozzarelli A.
    J Mol Biol; 2006 Apr 21; 358(1):289-309. PubMed ID: 16497327
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  • 31. Hydration energy landscape of the active site cavity in cytochrome P450cam.
    Helms V, Wade RC.
    Proteins; 1998 Aug 15; 32(3):381-96. PubMed ID: 9715913
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  • 32. Free energies of binding of polychlorinated biphenyls to the estrogen receptor from a single simulation.
    Oostenbrink C, van Gunsteren WF.
    Proteins; 2004 Feb 01; 54(2):237-46. PubMed ID: 14696186
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  • 33. Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration.
    Genheden S, Mikulskis P, Hu L, Kongsted J, Söderhjelm P, Ryde U.
    J Am Chem Soc; 2011 Aug 24; 133(33):13081-92. PubMed ID: 21728337
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  • 34. Molecular docking study and development of an empirical binding free energy model for phosphodiesterase 4 inhibitors.
    Oliveira FG, Sant'Anna CM, Caffarena ER, Dardenne LE, Barreiro EJ.
    Bioorg Med Chem; 2006 Sep 01; 14(17):6001-11. PubMed ID: 16843671
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  • 35. Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.
    Hamelberg D, McCammon JA.
    J Am Chem Soc; 2004 Jun 23; 126(24):7683-9. PubMed ID: 15198616
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  • 40. Glycogen phosphorylase inhibitors: a free energy perturbation analysis of glucopyranose spirohydantoin analogues.
    Archontis G, Watson KA, Xie Q, Andreou G, Chrysina ED, Zographos SE, Oikonomakos NG, Karplus M.
    Proteins; 2005 Dec 01; 61(4):984-98. PubMed ID: 16245298
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