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Ключевое слово fee [14 articles]

Recent papers classified by the tag fee.
  • Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation
    The Journal of Chemical Physics, Vol. 124, No. 22. (2006)
    by Mika A Kastenholz, Philippe H Hünenberger
    posted to fee hydration ion simulations water by ashaytan on 2008-01-24 11:04:07 as **
  • Temperature dependence of the solubility of non-polar gases in water
    Biophysical Chemistry, Vol. 78, No. 1-2. (5 April 1999), pp. 21-32.
    by Shekhar Garde, Angel E Garcia, Lawrence R Pratt, Gerhard Hummer
    posted to fee hydration simulations solvation by ashaytan on 2008-01-27 16:46:39 as **
  • Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials
    Biophys. J., Vol. 91, No. 8. (15 October 2006), pp. 2798-2814.
    by Jiyao Wang, Yuqing Deng, Benoit Roux
    posted to fee ligand_binding protein simulations by ashaytan on 2008-01-23 22:56:04 as ** along with 4 people and 1 group qaiser_fatmi cchang kupopo npt11tpn group
  • Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration
    The Journal of Chemical Physics, Vol. 122, No. 14. (2005)
    by Michael R Shirts, Vijay S Pande
    posted to comparisson fee methods simulations theory by ashaytan on 2008-01-24 11:11:12 as **
  • Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field
    Journal of Computational Chemistry, Vol. 24, No. 15. (2003), pp. 1930-1935.
    by Justin L Maccallum, Peter D Tieleman
    posted to aminoacids fee hexane hydration simulations solvation water by ashaytan on 2008-01-25 14:25:54 as **
  • Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids
    The Journal of Chemical Physics, Vol. 124, No. 12. (2006)
    by MA Kastenholz, Philippe H Hünenberger
    posted to fee hydration ion simulations solvation by ashaytan on 2008-01-24 11:01:07 as **
  • Comparison of free energy methods for molecular systems
    The Journal of Chemical Physics, Vol. 125, No. 18. (2006)
    by Marty F Ytreberg, Robert H Swendsen, Daniel M Zuckerman
    posted to fee review simulations theory by ashaytan on 2008-01-24 11:06:22 as ** along with 1 person qwermish
  • Calculation of absolute protein-ligand binding free energy from computer simulations.
    Proc Natl Acad Sci U S A, Vol. 102, No. 19. (10 May 2005), pp. 6825-6830.
    by HJ Woo, B Roux
    posted to fee ligand_binding simulations theory by ashaytan on 2008-01-22 22:05:02 as read along with 2 people ibuch ttjoseph
  • Calculation of the free energy of solvation for neutral analogs of amino acid side chains
    Journal of Computational Chemistry, Vol. 23, No. 5. (2002), pp. 548-553.
    by Alessandra Villa, Alan E Mark
    posted to aminoacids fee forcefield hydration simulations solvation by ashaytan on 2008-01-25 14:23:40 as **
  • Affinities of amino acid side chains for solvent water.
    Biochemistry, Vol. 20, No. 4. (17 February 1981), pp. 849-855.
    by R Wolfenden, L Andersson, PM Cullis, CC Southgate
    posted to aminoacids experiment fee hydration hydrophobicity by ashaytan on 2008-02-08 15:48:37 as **
  • notes Calculation of protein-ligand binding affinities.
    Annu Rev Biophys Biomol Struct, Vol. 36 (2007), pp. 21-42.
    by MK Gilson, HX Zhou
    posted to fee ligand_binding protein review by ashaytan on 2008-01-23 22:59:22 as ** along with 7 people and 1 group qaiser_fatmi boris_aguilar cchang ras dimka neils hmk group
  • Hydration Thermodynamic Properties of Amino Acid Analogues: A Systematic Comparison of Biomolecular Force Fields and Water Models
    J. Phys. Chem. B, Vol. 110, No. 35. (7 September 2006), pp. 17616-17626.
    by B Hess, NFA Vandervegt
    posted to aminoacids fee forcefield simulations solvation by ashaytan on 2008-01-24 11:00:19 as **
  • Comparison of Charge Models for Fixed-Charge Force Fields: Small-Molecule Hydration Free Energies in Explicit Solvent
    J. Phys. Chem. B, Vol. 111, No. 9. (8 March 2007), pp. 2242-2254.
    by DL Mobley, E Dumont, JD Chodera, KA Dill
    posted to fee forcefield hydration simulations solvation water by ashaytan on 2008-01-24 10:43:36 as ** along with 1 person bentenin
  • Theoretical study of ion solvation at the water liquid--vapor interface
    The Journal of Chemical Physics, Vol. 95, No. 5. (1991), pp. 3698-3709.
    by Ilan Benjamin
    posted to fee hydration interface liquid-vapor phd1 solvation by ashaytan on 2008-01-23 15:51:02 as read
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