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168 related items for PubMed ID: 26617102

  • 1. Nonpolar Solvation Free Energies of Protein-Ligand Complexes.
    Genheden S, Kongsted J, Söderhjelm P, Ryde U.
    J Chem Theory Comput; 2010 Nov 09; 6(11):3558-68. PubMed ID: 26617102
    [Abstract] [Full Text] [Related]

  • 2. 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
    [Abstract] [Full Text] [Related]

  • 3. Solvation thermodynamics of amino acid side chains on a short peptide backbone.
    Hajari T, van der Vegt NF.
    J Chem Phys; 2015 Apr 14; 142(14):144502. PubMed ID: 25877585
    [Abstract] [Full Text] [Related]

  • 4. Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
    Gohlke H, Case DA.
    J Comput Chem; 2004 Jan 30; 25(2):238-50. PubMed ID: 14648622
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. 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
    [Abstract] [Full Text] [Related]

  • 7. Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.
    Guvench O, Weiser J, Shenkin P, Kolossváry I, Still WC.
    J Comput Chem; 2002 Jan 30; 23(2):214-21. PubMed ID: 11924735
    [Abstract] [Full Text] [Related]

  • 8. Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.
    Genheden S, Ryde U.
    Proteins; 2012 May 30; 80(5):1326-42. PubMed ID: 22274991
    [Abstract] [Full Text] [Related]

  • 9. New approach to free energy of solvation applying continuum models to molecular dynamics simulation.
    Gonçalves PF, Stassen H.
    J Comput Chem; 2002 May 30; 23(7):706-14. PubMed ID: 11948588
    [Abstract] [Full Text] [Related]

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

  • 11. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
    [Abstract] [Full Text] [Related]

  • 12. Free energy of solvation from molecular dynamics simulations for low dielectric solvents.
    Gonçalves PF, Stassen H.
    J Comput Chem; 2003 Nov 15; 24(14):1758-65. PubMed ID: 12964194
    [Abstract] [Full Text] [Related]

  • 13. Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies.
    Almlöf M, Carlsson J, Åqvist J.
    J Chem Theory Comput; 2007 Nov 15; 3(6):2162-75. PubMed ID: 26636209
    [Abstract] [Full Text] [Related]

  • 14. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.
    Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG.
    J Chem Theory Comput; 2007 Nov 15; 3(6):2011-33. PubMed ID: 26636198
    [Abstract] [Full Text] [Related]

  • 15. Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy.
    Izairi R, Kamberaj H.
    J Chem Inf Model; 2017 Oct 23; 57(10):2539-2553. PubMed ID: 28880080
    [Abstract] [Full Text] [Related]

  • 16. 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
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme.
    Garcia-Ratés M, Neese F.
    J Comput Chem; 2020 Apr 05; 41(9):922-939. PubMed ID: 31889331
    [Abstract] [Full Text] [Related]

  • 19. A continuum model of solvation energies including electrostatic, dispersion, and cavity contributions.
    Duignan TT, Parsons DF, Ninham BW.
    J Phys Chem B; 2013 Aug 15; 117(32):9421-9. PubMed ID: 23837915
    [Abstract] [Full Text] [Related]

  • 20. Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.
    Martins SA, Sousa SF.
    J Comput Chem; 2013 Jun 05; 34(15):1354-62. PubMed ID: 23456962
    [Abstract] [Full Text] [Related]

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