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Journal Abstract Search

237 related items for PubMed ID: 16851946

  • 1. Calculation of the hydration free energy difference between pyridine and its methyl-substituted derivatives by computer simulation methods.
    Partay L, Jedlovszky P, Jancsó G.
    J Phys Chem B; 2005 Apr 28; 109(16):8097-102. PubMed ID: 16851946
    [Abstract] [Full Text] [Related]

  • 2. Free energy of mixing of pyridine and its methyl-substituted derivatives with water, as seen from computer simulations.
    Darvas M, Jedlovszky P, Jancsó G.
    J Phys Chem B; 2009 May 28; 113(21):7615-20. PubMed ID: 19413281
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. Hydration free energy difference of acetone, acetamide, and urea.
    Jedlovszky P, Idrissi A.
    J Chem Phys; 2008 Oct 28; 129(16):164501. PubMed ID: 19045278
    [Abstract] [Full Text] [Related]

  • 5. How the stabilization of INK4 tumor suppressor 3D structure evaluated by quantum chemical and molecular mechanics calculations corresponds well with experimental results: interplay of association enthalpy, entropy, and solvation effects.
    Otyepka M, Sklenovský P, Horinek D, Kubar T, Hobza P.
    J Phys Chem B; 2006 Mar 09; 110(9):4423-9. PubMed ID: 16509744
    [Abstract] [Full Text] [Related]

  • 6. A theoretical analysis on hydration thermodynamics of proteins.
    Imai T, Harano Y, Kinoshita M, Kovalenko A, Hirata F.
    J Chem Phys; 2006 Jul 14; 125(2):24911. PubMed ID: 16848615
    [Abstract] [Full Text] [Related]

  • 7. Hydration free energy of a Model Lennard-Jones solute particle: microscopic Monte Carlo simulation studies, and interpretation based on mesoscopic models.
    Gruziel M, Rudnicki WR, Lesyng B.
    J Chem Phys; 2008 Feb 14; 128(6):064503. PubMed ID: 18282052
    [Abstract] [Full Text] [Related]

  • 8. On the molecular origins of volumetric data.
    Chalikian TV.
    J Phys Chem B; 2008 Jan 24; 112(3):911-7. PubMed ID: 18171052
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.
    Gallicchio E, Zhang LY, Levy RM.
    J Comput Chem; 2002 Apr 15; 23(5):517-29. PubMed ID: 11948578
    [Abstract] [Full Text] [Related]

  • 11. Unraveling water's entropic mysteries: a unified view of nonpolar, polar, and ionic hydration.
    Ben-Amotz D, Underwood R.
    Acc Chem Res; 2008 Aug 15; 41(8):957-67. PubMed ID: 18710198
    [Abstract] [Full Text] [Related]

  • 12. 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]

  • 13. Enthalpy-entropy contributions to salt and osmolyte effects on molecular-scale hydrophobic hydration and interactions.
    Athawale MV, Sarupria S, Garde S.
    J Phys Chem B; 2008 May 08; 112(18):5661-70. PubMed ID: 18447346
    [Abstract] [Full Text] [Related]

  • 14. Calculations of solute and solvent entropies from molecular dynamics simulations.
    Carlsson J, Aqvist J.
    Phys Chem Chem Phys; 2006 Dec 14; 8(46):5385-95. PubMed ID: 17119645
    [Abstract] [Full Text] [Related]

  • 15. Water coordination structures and the excess free energy of the liquid.
    Merchant S, Shah JK, Asthagiri D.
    J Chem Phys; 2011 Mar 28; 134(12):124514. PubMed ID: 21456683
    [Abstract] [Full Text] [Related]

  • 16. Hydration energy landscape of the active site cavity in cytochrome P450cam.
    Helms V, Wade RC.
    Proteins; 1998 Aug 15; 32(3):381-96. PubMed ID: 9715913
    [Abstract] [Full Text] [Related]

  • 17. The effect of water displacement on binding thermodynamics: concanavalin A.
    Li Z, Lazaridis T.
    J Phys Chem B; 2005 Jan 13; 109(1):662-70. PubMed ID: 16851059
    [Abstract] [Full Text] [Related]

  • 18. A free energy calculation study of the effect of H-->F substitution on binding affinity in ligand-antibody interactions.
    Saito M, Okazaki I, Oda M, Fujii I.
    J Comput Chem; 2005 Feb 13; 26(3):272-82. PubMed ID: 15614800
    [Abstract] [Full Text] [Related]

  • 19. Confusing cause and effect: energy-entropy compensation in the preferential solvation of a nonpolar solute in dimethyl sulfoxide/water mixtures.
    Ozal TA, van der Vegt NF.
    J Phys Chem B; 2006 Jun 22; 110(24):12104-12. PubMed ID: 16800523
    [Abstract] [Full Text] [Related]

  • 20. Application of computer simulation free-energy methods to compute the free energy of micellization as a function of micelle composition. 2. Implementation.
    Stephenson BC, Stafford KA, Beers KJ, Blankschtein D.
    J Phys Chem B; 2008 Feb 14; 112(6):1641-56. PubMed ID: 18198857
    [Abstract] [Full Text] [Related]

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