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Journal Abstract Search

1881 related items for PubMed ID: 17508737

  • 1. 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]

  • 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. A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.
    Oostenbrink C, Villa A, Mark AE, van Gunsteren WF.
    J Comput Chem; 2004 Oct 28; 25(13):1656-76. PubMed ID: 15264259
    [Abstract] [Full Text] [Related]

  • 4. Force field evaluation for biomolecular simulation: free enthalpies of solvation of polar and apolar compounds in various solvents.
    Geerke DP, van Gunsteren WF.
    Chemphyschem; 2006 Mar 13; 7(3):671-8. PubMed ID: 16514695
    [Abstract] [Full Text] [Related]

  • 5. Polarizable solute in polarizable and flexible solvents: simulation study of electron transfer reaction systems.
    Ishida T.
    J Phys Chem B; 2005 Oct 06; 109(39):18558-64. PubMed ID: 16853390
    [Abstract] [Full Text] [Related]

  • 6. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.
    Warren GL, Patel S.
    J Chem Phys; 2007 Aug 14; 127(6):064509. PubMed ID: 17705614
    [Abstract] [Full Text] [Related]

  • 7. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S, Mackerell AD, Brooks CL.
    J Comput Chem; 2004 Sep 14; 25(12):1504-14. PubMed ID: 15224394
    [Abstract] [Full Text] [Related]

  • 8. 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]

  • 9. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

  • 10. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Oct 22; 123(16):164502. PubMed ID: 16268707
    [Abstract] [Full Text] [Related]

  • 11. Calculation of the free energy of solvation for neutral analogs of amino acid side chains.
    Villa A, Mark AE.
    J Comput Chem; 2002 Apr 15; 23(5):548-53. PubMed ID: 11948581
    [Abstract] [Full Text] [Related]

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  • 13. Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.
    Subbotina JO, Johannes J, Lev B, Noskov SY.
    J Phys Chem B; 2010 May 20; 114(19):6401-8. PubMed ID: 20411978
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  • 15. Ion solvation thermodynamics from simulation with a polarizable force field.
    Grossfield A, Ren P, Ponder JW.
    J Am Chem Soc; 2003 Dec 17; 125(50):15671-82. PubMed ID: 14664617
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration.
    Swope WC, Horn HW, Rice JE.
    J Phys Chem B; 2010 Jul 08; 114(26):8631-45. PubMed ID: 20540502
    [Abstract] [Full Text] [Related]

  • 18. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.
    Jacob CR, Neugebauer J, Jensen L, Visscher L.
    Phys Chem Chem Phys; 2006 May 28; 8(20):2349-59. PubMed ID: 16710483
    [Abstract] [Full Text] [Related]

  • 19. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
    [Abstract] [Full Text] [Related]

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