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277 related items for PubMed ID: 36001344

  • 1. Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model.
    Rahimi AM, Jamali S, Bardhan JP, Lustig SR.
    J Chem Theory Comput; 2022 Sep 13; 18(9):5539-5558. PubMed ID: 36001344
    [Abstract] [Full Text] [Related]

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

  • 3. 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]

  • 4. Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson-Boltzmann Solvent.
    Molavi Tabrizi A, Goossens S, Mehdizadeh Rahimi A, Cooper CD, Knepley MG, Bardhan JP.
    J Chem Theory Comput; 2017 Jun 13; 13(6):2897-2914. PubMed ID: 28379697
    [Abstract] [Full Text] [Related]

  • 5. Solvation forces on biomolecular structures: a comparison of explicit solvent and Poisson-Boltzmann models.
    Wagoner J, Baker NA.
    J Comput Chem; 2004 Oct 13; 25(13):1623-9. PubMed ID: 15264256
    [Abstract] [Full Text] [Related]

  • 6. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
    Kelly CP, Cramer CJ, Truhlar DG.
    J Chem Theory Comput; 2005 Nov 13; 1(6):1133-52. PubMed ID: 26631657
    [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. Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.
    Li L, Fennell CJ, Dill KA.
    J Phys Chem B; 2014 Jun 19; 118(24):6431-7. PubMed ID: 24299013
    [Abstract] [Full Text] [Related]

  • 10. Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.
    Katkova EV, Onufriev AV, Aguilar B, Sulimov VB.
    J Mol Graph Model; 2017 Mar 19; 72():70-80. PubMed ID: 28064081
    [Abstract] [Full Text] [Related]

  • 11. 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]

  • 12. Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model.
    Vassetti D, Labat F.
    J Comput Chem; 2022 Jul 30; 43(20):1372-1387. PubMed ID: 35678272
    [Abstract] [Full Text] [Related]

  • 13. Anisotropic solvent model of the lipid bilayer. 1. Parameterization of long-range electrostatics and first solvation shell effects.
    Lomize AL, Pogozheva ID, Mosberg HI.
    J Chem Inf Model; 2011 Apr 25; 51(4):918-29. PubMed ID: 21438609
    [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 25; 3(6):2011-33. PubMed ID: 26636198
    [Abstract] [Full Text] [Related]

  • 15. Explicitly representing the solvation shell in continuum solvent calculations.
    da Silva EF, Svendsen HF, Merz KM.
    J Phys Chem A; 2009 Jun 04; 113(22):6404-9. PubMed ID: 19425558
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.
    Tang E, Di Tommaso D, de Leeuw NH.
    Phys Chem Chem Phys; 2010 Nov 07; 12(41):13804-15. PubMed ID: 20862433
    [Abstract] [Full Text] [Related]

  • 18. 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]

  • 19. Extraction of tryptophan with ionic liquids studied with molecular dynamics simulations.
    Seduraman A, Wu P, Klähn M.
    J Phys Chem B; 2012 Jan 12; 116(1):296-304. PubMed ID: 22136607
    [Abstract] [Full Text] [Related]

  • 20. Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions.
    Reif MM, Hünenberger PH.
    J Chem Phys; 2011 Apr 14; 134(14):144103. PubMed ID: 21495738
    [Abstract] [Full Text] [Related]

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