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Journal Abstract Search

285 related items for PubMed ID: 17212485

  • 1. Estimation of absolute solvent and solvation shell entropies via permutation reduction.
    Reinhard F, Grubmüller H.
    J Chem Phys; 2007 Jan 07; 126(1):014102. PubMed ID: 17212485
    [Abstract] [Full Text] [Related]

  • 2. Rational design of ion force fields based on thermodynamic solvation properties.
    Horinek D, Mamatkulov SI, Netz RR.
    J Chem Phys; 2009 Mar 28; 130(12):124507. PubMed ID: 19334851
    [Abstract] [Full Text] [Related]

  • 3. Redox entropy of plastocyanin: developing a microscopic view of mesoscopic polar solvation.
    LeBard DN, Matyushov DV.
    J Chem Phys; 2008 Apr 21; 128(15):155106. PubMed ID: 18433287
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. 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]

  • 6. Density functional theory of solvation and its relation to implicit solvent models.
    Ramirez R, Borgis D.
    J Phys Chem B; 2005 Apr 14; 109(14):6754-63. PubMed ID: 16851760
    [Abstract] [Full Text] [Related]

  • 7. Evaluating the conformational entropy of macromolecules using an energy decomposition approach.
    Ohkubo YZ, Thorpe IF.
    J Chem Phys; 2006 Jan 14; 124(2):024910. PubMed ID: 16422651
    [Abstract] [Full Text] [Related]

  • 8. Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?
    Morreale A, de la Cruz X, Meyer T, Gelpí JL, Luque FJ, Orozco M.
    Proteins; 2004 Nov 15; 57(3):458-67. PubMed ID: 15382247
    [Abstract] [Full Text] [Related]

  • 9. Solvation of calcium ions in methanol-water mixtures: molecular dynamics simulation.
    Owczarek E, Rybicki M, Hawlicka E.
    J Phys Chem B; 2007 Dec 27; 111(51):14271-8. PubMed ID: 18062680
    [Abstract] [Full Text] [Related]

  • 10. Polyproline II helix is the preferred conformation for unfolded polyalanine in water.
    Mezei M, Fleming PJ, Srinivasan R, Rose GD.
    Proteins; 2004 May 15; 55(3):502-7. PubMed ID: 15103614
    [Abstract] [Full Text] [Related]

  • 11. Generalized-ensemble algorithms for molecular simulations of biopolymers.
    Mitsutake A, Sugita Y, Okamoto Y.
    Biopolymers; 2001 May 15; 60(2):96-123. PubMed ID: 11455545
    [Abstract] [Full Text] [Related]

  • 12. Loss of translational entropy in molecular associations.
    Siebert X, Amzel LM.
    Proteins; 2004 Jan 01; 54(1):104-15. PubMed ID: 14705027
    [Abstract] [Full Text] [Related]

  • 13. Absolute hydration entropies of alkali metal ions from molecular dynamics simulations.
    Carlsson J, Aqvist J.
    J Phys Chem B; 2009 Jul 30; 113(30):10255-60. PubMed ID: 19580304
    [Abstract] [Full Text] [Related]

  • 14. Absolute free-energy calculations of liquids using a harmonic reference state.
    Tyka MD, Sessions RB, Clarke AR.
    J Phys Chem B; 2007 Aug 16; 111(32):9571-80. PubMed ID: 17655215
    [Abstract] [Full Text] [Related]

  • 15. The dependence of electrostatic solvation energy on dielectric constants in Poisson-Boltzmann calculations.
    Tjong H, Zhou HX.
    J Chem Phys; 2006 Nov 28; 125(20):206101. PubMed ID: 17144745
    [Abstract] [Full Text] [Related]

  • 16. Local solvent density augmentation around a solute in supercritical solvent bath: 1. A mechanism explanation and a new phenomenon.
    Zhou S.
    J Phys Chem B; 2005 Apr 21; 109(15):7522-8. PubMed ID: 16851863
    [Abstract] [Full Text] [Related]

  • 17. Integral equation study of hydrophobic interaction: a comparison between the simple point charge model for water and a Lennard-Jones model for solvent.
    Sumi T, Sekino H.
    J Chem Phys; 2007 Apr 14; 126(14):144508. PubMed ID: 17444724
    [Abstract] [Full Text] [Related]

  • 18. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations.
    Heyden A, Lin H, Truhlar DG.
    J Phys Chem B; 2007 Mar 08; 111(9):2231-41. PubMed ID: 17288477
    [Abstract] [Full Text] [Related]

  • 19. Designing generalized statistical ensembles for numerical simulations of biopolymers.
    La Penna G, Morante S, Perico A, Rossi GC.
    J Chem Phys; 2004 Dec 01; 121(21):10725-41. PubMed ID: 15549958
    [Abstract] [Full Text] [Related]

  • 20. Role of solvent for globular proteins in solution.
    Shiryayev A, Pagan DL, Gunton JD, Rhen DS, Saxena A, Lookman T.
    J Chem Phys; 2005 Jun 15; 122(23):234911. PubMed ID: 16008491
    [Abstract] [Full Text] [Related]

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