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Journal Abstract Search

578 related items for PubMed ID: 19267492

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
    [Abstract] [Full Text] [Related]

  • 3. The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
    Gallicchio E, Zhang LY, Levy RM.
    J Comput Chem; 2002 Apr 15; 23(5):517-29. PubMed ID: 11948578
    [Abstract] [Full Text] [Related]

  • 4. On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.
    Levy RM, Zhang LY, Gallicchio E, Felts AK.
    J Am Chem Soc; 2003 Aug 06; 125(31):9523-30. PubMed ID: 12889983
    [Abstract] [Full Text] [Related]

  • 5. Computation of hydration free energies of organic solutes with an implicit water model.
    Basilevsky MV, Leontyev IV, Luschekina SV, Kondakova OA, Sulimov VB.
    J Comput Chem; 2006 Apr 15; 27(5):552-70. PubMed ID: 16463371
    [Abstract] [Full Text] [Related]

  • 6. MST continuum study of the hydration free energies of monovalent ionic species.
    Curutchet C, Bidon-Chanal A, Soteras I, Orozco M, Luque FJ.
    J Phys Chem B; 2005 Mar 03; 109(8):3565-74. PubMed ID: 16851394
    [Abstract] [Full Text] [Related]

  • 7. Restoring charge asymmetry in continuum electrostatics calculations of hydration free energies.
    Purisima EO, Sulea T.
    J Phys Chem B; 2009 Jun 18; 113(24):8206-9. PubMed ID: 19459599
    [Abstract] [Full Text] [Related]

  • 8. Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies.
    Soteras I, Forti F, Orozco M, Luque FJ.
    J Phys Chem B; 2009 Jul 09; 113(27):9330-4. PubMed ID: 19534454
    [Abstract] [Full Text] [Related]

  • 9. On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations.
    Rankin KN, Sulea T, Purisima EO.
    J Comput Chem; 2003 Jun 09; 24(8):954-62. PubMed ID: 12720316
    [Abstract] [Full Text] [Related]

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  • 12. Applicability of a continuum solvation model to the octanol water transfer: CFF91 based model for amino acids.
    Schmidt AB, Fine RM.
    Biopolymers; 1995 Nov 09; 36(5):599-605. PubMed ID: 7578951
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  • 15. 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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  • 17. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
    Goncalves PF, Stassen H.
    J Chem Phys; 2005 Dec 01; 123(21):214109. PubMed ID: 16356041
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  • 19. The importance of excluded solvent volume effects in computing hydration free energies.
    Yang PK, Lim C.
    J Phys Chem B; 2008 Nov 27; 112(47):14863-8. PubMed ID: 18956834
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