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Journal Abstract Search

261 related items for PubMed ID: 18067350

  • 1. Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.
    Steinbrecher T, Mobley DL, Case DA.
    J Chem Phys; 2007 Dec 07; 127(21):214108. PubMed ID: 18067350
    [Abstract] [Full Text] [Related]

  • 2. 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]

  • 3. Linear-scaling soft-core scheme for alchemical free energy calculations.
    Buelens FP, Grubmüller H.
    J Comput Chem; 2012 Jan 05; 33(1):25-33. PubMed ID: 21953650
    [Abstract] [Full Text] [Related]

  • 4. A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.
    Woods CJ, Malaisree M, Hannongbua S, Mulholland AJ.
    J Chem Phys; 2011 Feb 07; 134(5):054114. PubMed ID: 21303099
    [Abstract] [Full Text] [Related]

  • 5. In silico prediction of drug solubility: 1. Free energy of hydration.
    Westergren J, Lindfors L, Höglund T, Lüder K, Nordholm S, Kjellander R.
    J Phys Chem B; 2007 Feb 22; 111(7):1872-82. PubMed ID: 17266351
    [Abstract] [Full Text] [Related]

  • 6. 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]

  • 7. 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
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  • 9. In silico prediction of drug solubility: 2. Free energy of solvation in pure melts.
    Lüder K, Lindfors L, Westergren J, Nordholm S, Kjellander R.
    J Phys Chem B; 2007 Feb 22; 111(7):1883-92. PubMed ID: 17266352
    [Abstract] [Full Text] [Related]

  • 10. Free-energy calculations of protein-ligand cation-pi and amino-pi interactions: from vacuum to proteinlike environments.
    Biot C, Buisine E, Rooman M.
    J Am Chem Soc; 2003 Nov 19; 125(46):13988-94. PubMed ID: 14611235
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  • 12. Exploring the protein G helix free-energy surface by solute tempering metadynamics.
    Camilloni C, Provasi D, Tiana G, Broglia RA.
    Proteins; 2008 Jun 19; 71(4):1647-54. PubMed ID: 18076039
    [Abstract] [Full Text] [Related]

  • 13. Grand canonical free-energy calculations of protein-ligand binding.
    Clark M, Meshkat S, Wiseman JS.
    J Chem Inf Model; 2009 Apr 19; 49(4):934-43. PubMed ID: 19309088
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  • 19. Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration.
    Shirts MR, Pande VS.
    J Chem Phys; 2005 Apr 08; 122(14):144107. PubMed ID: 15847516
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