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884 related items for PubMed ID: 21728337

  • 21. Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton.
    Kelly CP, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2006 Aug 17; 110(32):16066-81. PubMed ID: 16898764
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  • 22. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.
    Pasalić H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho K, Canuto S, Lischka H.
    J Comput Chem; 2010 Jul 30; 31(10):2046-55. PubMed ID: 20127744
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  • 23. 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 Jul 30; 47(1):122-33. PubMed ID: 17238257
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  • 24. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
    Vorobjev YN, Almagro JC, Hermans J.
    Proteins; 1998 Sep 01; 32(4):399-413. PubMed ID: 9726412
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  • 25. Prediction of SAMPL-1 hydration free energies using a continuum electrostatics-dispersion model.
    Sulea T, Wanapun D, Dennis S, Purisima EO.
    J Phys Chem B; 2009 Apr 09; 113(14):4511-20. PubMed ID: 19267492
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  • 29. Comparison of two simulation methods to compute solvation free energies and partition coefficients.
    Yang L, Ahmed A, Sandler SI.
    J Comput Chem; 2013 Feb 05; 34(4):284-93. PubMed ID: 23109246
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  • 30. Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
    Godschalk F, Genheden S, Söderhjelm P, Ryde U.
    Phys Chem Chem Phys; 2013 May 28; 15(20):7731-9. PubMed ID: 23595060
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  • 31. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL, Dumont E, Chodera JD, Dill KA.
    J Phys Chem B; 2007 Mar 08; 111(9):2242-54. PubMed ID: 17291029
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  • 32. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.
    Shivakumar D, Deng Y, Roux B.
    J Chem Theory Comput; 2009 Apr 14; 5(4):919-30. PubMed ID: 26609601
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  • 35. Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization?
    Michel J, Verdonk ML, Essex JW.
    J Med Chem; 2006 Dec 14; 49(25):7427-39. PubMed ID: 17149872
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  • 38. Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.
    Suzuoka D, Takahashi H, Ishiyama T, Morita A.
    J Chem Phys; 2012 Dec 07; 137(21):214503. PubMed ID: 23231247
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  • 40. AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.
    Gallicchio E, Levy RM.
    J Comput Chem; 2004 Mar 07; 25(4):479-99. PubMed ID: 14735568
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