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339 related items for PubMed ID: 15807486

  • 1. A partition coefficient calculation method with the SFED model.
    In Y, Chai HH, No KT.
    J Chem Inf Model; 2005; 45(2):254-63. PubMed ID: 15807486
    [Abstract] [Full Text] [Related]

  • 2. Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents.
    Lee S, Cho KH, Lee CJ, Kim GE, Na CH, In Y, No KT.
    J Chem Inf Model; 2011 Jan 24; 51(1):105-14. PubMed ID: 21133372
    [Abstract] [Full Text] [Related]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. Computational prediction of octanol-water partition coefficient based on the extended solvent-contact model.
    Kim T, Park H.
    J Mol Graph Model; 2015 Jul 05; 60():108-17. PubMed ID: 26142695
    [Abstract] [Full Text] [Related]

  • 5. A generalized G-SFED continuum solvation free energy calculation model.
    Lee S, Cho KH, Kang YM, Scheraga HA, No KT.
    Proc Natl Acad Sci U S A; 2013 Feb 19; 110(8):E662-7. PubMed ID: 23378634
    [Abstract] [Full Text] [Related]

  • 6. 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]

  • 7. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
    Xie L, Liu H.
    J Comput Chem; 2002 Nov 30; 23(15):1404-15. PubMed ID: 12370943
    [Abstract] [Full Text] [Related]

  • 8. Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.
    Bryantsev VS, Diallo MS, Goddard WA.
    J Phys Chem B; 2008 Aug 14; 112(32):9709-19. PubMed ID: 18646800
    [Abstract] [Full Text] [Related]

  • 9. Applicability of a continuum solvation model to the octanol water transfer: CFF91 based model for amino acids.
    Schmidt AB, Fine RM.
    Biopolymers; 1995 Nov 14; 36(5):599-605. PubMed ID: 7578951
    [Abstract] [Full Text] [Related]

  • 10. 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
    [Abstract] [Full Text] [Related]

  • 11. Predicting octanol/water partition coefficient using solvation free energy and solvent-accessible surface area.
    Liu XH, Wu CD, Han SK, Wang LS.
    J Environ Sci (China); 2001 Jul 16; 13(3):299-303. PubMed ID: 11590759
    [Abstract] [Full Text] [Related]

  • 12. Estimating protein-ligand binding free energy: atomic solvation parameters for partition coefficient and solvation free energy calculation.
    Pei J, Wang Q, Zhou J, Lai L.
    Proteins; 2004 Dec 01; 57(4):651-64. PubMed ID: 15390269
    [Abstract] [Full Text] [Related]

  • 13. Accurate and efficient generalized born model based on solvent accessibility: derivation and application for LogP octanol/water prediction and flexible peptide docking.
    Totrov M.
    J Comput Chem; 2004 Mar 01; 25(4):609-19. PubMed ID: 14735578
    [Abstract] [Full Text] [Related]

  • 14. Development of surface-SFED models for polar solvents.
    Lee S, Cho KH, Acree WE, No KT.
    J Chem Inf Model; 2012 Feb 27; 52(2):440-8. PubMed ID: 22242933
    [Abstract] [Full Text] [Related]

  • 15. 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
    [Abstract] [Full Text] [Related]

  • 16. Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.
    Ma S, Hwang S, Lee S, Acree WE, No KT.
    J Chem Inf Model; 2018 Apr 23; 58(4):761-772. PubMed ID: 29561152
    [Abstract] [Full Text] [Related]

  • 17. Calculation of the free energy of polarization: quantifying the effect of explicitly treating electronic polarization on the transferability of force-field parameters.
    Geerke DP, van Gunsteren WF.
    J Phys Chem B; 2007 Jun 14; 111(23):6425-36. PubMed ID: 17508737
    [Abstract] [Full Text] [Related]

  • 18. Surface-integral QSPR models: local energy properties.
    Ehresmann B, de Groot MJ, Clark T.
    J Chem Inf Model; 2005 Jun 14; 45(4):1053-60. PubMed ID: 16045301
    [Abstract] [Full Text] [Related]

  • 19. Description of hydration free energy density as a function of molecular physical properties.
    No KT, Kim SG, Cho KH, Scheraga HA.
    Biophys Chem; 1999 Apr 05; 78(1-2):127-45. PubMed ID: 17030307
    [Abstract] [Full Text] [Related]

  • 20. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.
    Shirts MR, Pande VS.
    J Chem Phys; 2005 Apr 01; 122(13):134508. PubMed ID: 15847482
    [Abstract] [Full Text] [Related]

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