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Journal Abstract Search

341 related items for PubMed ID: 16851059

  • 21. 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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  • 22. Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy.
    Di Lella S, Martí MA, Alvarez RM, Estrin DA, Ricci JC.
    J Phys Chem B; 2007 Jun 28; 111(25):7360-6. PubMed ID: 17523619
    [Abstract] [Full Text] [Related]

  • 23. Carbohydrate-protein recognition: molecular dynamics simulations and free energy analysis of oligosaccharide binding to concanavalin A.
    Bryce RA, Hillier IH, Naismith JH.
    Biophys J; 2001 Sep 28; 81(3):1373-88. PubMed ID: 11509352
    [Abstract] [Full Text] [Related]

  • 24. Synchronized conformational fluctuations and binding site desolvation during molecular recognition.
    Jusuf S, Axelsen PH.
    Biochemistry; 2004 Dec 14; 43(49):15446-52. PubMed ID: 15581356
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  • 25. 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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  • 26. A molecular dynamics study of thermodynamic and structural aspects of the hydration of cavities in proteins.
    Wade RC, Mazor MH, McCammon JA, Quiocho FA.
    Biopolymers; 1991 Jul 21; 31(8):919-31. PubMed ID: 1782354
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  • 27. Calculations of solute and solvent entropies from molecular dynamics simulations.
    Carlsson J, Aqvist J.
    Phys Chem Chem Phys; 2006 Dec 14; 8(46):5385-95. PubMed ID: 17119645
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  • 28. Entropy of water in the hydration layer of major and minor grooves of DNA.
    Jana B, Pal S, Maiti PK, Lin ST, Hynes JT, Bagchi B.
    J Phys Chem B; 2006 Oct 05; 110(39):19611-8. PubMed ID: 17004828
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  • 29. (Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand binding.
    Baron R, McCammon JA.
    Chemphyschem; 2008 May 16; 9(7):983-8. PubMed ID: 18418822
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  • 30. Calculation of the hydration free energy difference between pyridine and its methyl-substituted derivatives by computer simulation methods.
    Partay L, Jedlovszky P, Jancsó G.
    J Phys Chem B; 2005 Apr 28; 109(16):8097-102. PubMed ID: 16851946
    [Abstract] [Full Text] [Related]

  • 31. Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space.
    Naïm M, Bhat S, Rankin KN, Dennis S, Chowdhury SF, Siddiqi I, Drabik P, Sulea T, Bayly CI, Jakalian A, Purisima EO.
    J Chem Inf Model; 2007 Apr 28; 47(1):122-33. PubMed ID: 17238257
    [Abstract] [Full Text] [Related]

  • 32. 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
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  • 33. Energetic and entropic factors determining binding affinity in protein-ligand complexes.
    Klebe G, Böhm HJ.
    J Recept Signal Transduct Res; 1997 Feb 27; 17(1-3):459-73. PubMed ID: 9029508
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  • 34. 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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  • 35. Role of structural water molecule in HIV protease-inhibitor complexes: a QM/MM study.
    Suresh CH, Vargheese AM, Vijayalakshmi KP, Mohan N, Koga N.
    J Comput Chem; 2008 Aug 25; 29(11):1840-9. PubMed ID: 18351589
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  • 36. Deducing the energetic cost of protein folding in zinc finger proteins using designed metallopeptides.
    Reddi AR, Guzman TR, Breece RM, Tierney DL, Gibney BR.
    J Am Chem Soc; 2007 Oct 24; 129(42):12815-27. PubMed ID: 17902663
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  • 37. Hydrogen bonds in membrane proteins.
    Sheu SY, Schlag EW, Selzle HL, Yang DY.
    J Phys Chem B; 2009 Apr 16; 113(15):5318-26. PubMed ID: 19354309
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  • 38. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
    Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.
    J Phys Chem A; 2008 Oct 16; 112(41):10386-98. PubMed ID: 18816037
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  • 39. A free energy calculation study of the effect of H-->F substitution on binding affinity in ligand-antibody interactions.
    Saito M, Okazaki I, Oda M, Fujii I.
    J Comput Chem; 2005 Feb 16; 26(3):272-82. PubMed ID: 15614800
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  • 40. 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
    [Abstract] [Full Text] [Related]

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