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Journal Abstract Search

299 related items for PubMed ID: 29039666

  • 1.
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  • 2. Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents.
    Zhang J, Zhang H, Wu T, Wang Q, van der Spoel D.
    J Chem Theory Comput; 2017 Mar 14; 13(3):1034-1043. PubMed ID: 28245118
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  • 3. Free-Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton.
    Zhang H, Jiang Y, Yan H, Yin C, Tan T, van der Spoel D.
    J Phys Chem Lett; 2017 Jun 15; 8(12):2705-2712. PubMed ID: 28561580
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  • 5. Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations.
    Riccardi D, Guo HB, Parks JM, Gu B, Liang L, Smith JC.
    J Chem Theory Comput; 2013 Jan 08; 9(1):555-69. PubMed ID: 26589054
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  • 6. 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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  • 9. Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields.
    Fan S, Iorga BI, Beckstein O.
    J Comput Aided Mol Des; 2020 May 14; 34(5):543-560. PubMed ID: 31960254
    [Abstract] [Full Text] [Related]

  • 10. 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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  • 12. Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.
    Aleksandrov A, Lin FY, Roux B, MacKerell AD.
    J Comput Chem; 2018 Aug 15; 39(22):1707-1719. PubMed ID: 29737546
    [Abstract] [Full Text] [Related]

  • 13. Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models.
    Zhang H, Yin C, Jiang Y, van der Spoel D.
    J Chem Inf Model; 2018 May 29; 58(5):1037-1052. PubMed ID: 29648448
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  • 14. Continuum solvation models in the linear interaction energy method.
    Carlsson J, Andér M, Nervall M, Aqvist J.
    J Phys Chem B; 2006 Jun 22; 110(24):12034-41. PubMed ID: 16800513
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  • 15. 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
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  • 16. Surveying implicit solvent models for estimating small molecule absolute hydration free energies.
    Knight JL, Brooks CL.
    J Comput Chem; 2011 Oct 08; 32(13):2909-23. PubMed ID: 21735452
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  • 17. Quantum mechanical continuum solvation models for ionic liquids.
    Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2012 Aug 02; 116(30):9122-9. PubMed ID: 22734466
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  • 18. Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.
    Huggins DJ, Payne MC.
    J Phys Chem B; 2013 Jul 11; 117(27):8232-44. PubMed ID: 23763625
    [Abstract] [Full Text] [Related]

  • 19. 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
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  • 20. 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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