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150 related items for PubMed ID: 26574250

  • 1. Examining the assumptions underlying continuum-solvent models.
    Harris RC, Pettitt BM.
    J Chem Theory Comput; 2015 Oct 13; 11(10):4593-600. PubMed ID: 26574250
    [Abstract] [Full Text] [Related]

  • 2. Problems of robustness in Poisson-Boltzmann binding free energies.
    Harris RC, Mackoy T, Fenley MO.
    J Chem Theory Comput; 2015 Feb 10; 11(2):705-12. PubMed ID: 26528091
    [Abstract] [Full Text] [Related]

  • 3. Multibody correlations in the hydrophobic solvation of glycine peptides.
    Harris RC, Drake JA, Pettitt BM.
    J Chem Phys; 2014 Dec 14; 141(22):22D525. PubMed ID: 25494796
    [Abstract] [Full Text] [Related]

  • 4. Protein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation.
    Izadi S, Aguilar B, Onufriev AV.
    J Chem Theory Comput; 2015 Sep 08; 11(9):4450-9. PubMed ID: 26575935
    [Abstract] [Full Text] [Related]

  • 5. Charging free energy calculations using the Generalized Solvent Boundary Potential (GSBP) and periodic boundary condition: a comparative analysis using ion solvation and oxidation free energy in proteins.
    Lu X, Cui Q.
    J Phys Chem B; 2013 Feb 21; 117(7):2005-18. PubMed ID: 23347181
    [Abstract] [Full Text] [Related]

  • 6. Nonpolar Solvation Free Energy from Proximal Distribution Functions.
    Ou SC, Drake JA, Pettitt BM.
    J Phys Chem B; 2017 Apr 20; 121(15):3555-3564. PubMed ID: 27992228
    [Abstract] [Full Text] [Related]

  • 7. 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]

  • 8. 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]

  • 9. 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]

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  • 12. 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
    [Abstract] [Full Text] [Related]

  • 13. Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.
    Deng N, Zhang BW, Levy RM.
    J Chem Theory Comput; 2015 Jun 09; 11(6):2868-78. PubMed ID: 26236174
    [Abstract] [Full Text] [Related]

  • 14. Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs.
    Zachmann M, Mathias G, Antes I.
    Chemphyschem; 2015 Jun 08; 16(8):1739-49. PubMed ID: 25820235
    [Abstract] [Full Text] [Related]

  • 15. Effects of geometry and chemistry on hydrophobic solvation.
    Harris RC, Pettitt BM.
    Proc Natl Acad Sci U S A; 2014 Oct 14; 111(41):14681-6. PubMed ID: 25258413
    [Abstract] [Full Text] [Related]

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

  • 17. Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models.
    Sundararaman R, Gunceler D, Arias TA.
    J Chem Phys; 2014 Oct 07; 141(13):134105. PubMed ID: 25296782
    [Abstract] [Full Text] [Related]

  • 18. Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.
    Wang M, Wong CF.
    J Phys Chem A; 2006 Apr 13; 110(14):4873-9. PubMed ID: 16599457
    [Abstract] [Full Text] [Related]

  • 19. Solvation free energies of alanine peptides: the effect of flexibility.
    Kokubo H, Harris RC, Asthagiri D, Pettitt BM.
    J Phys Chem B; 2013 Dec 27; 117(51):16428-35. PubMed ID: 24328358
    [Abstract] [Full Text] [Related]

  • 20. Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.
    Nicholls A, Mobley DL, Guthrie JP, Chodera JD, Bayly CI, Cooper MD, Pande VS.
    J Med Chem; 2008 Feb 28; 51(4):769-79. PubMed ID: 18215013
    [Abstract] [Full Text] [Related]

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