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Journal Abstract Search

196 related items for PubMed ID: 15538876

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  • 2. Estimating entropies from molecular dynamics simulations.
    Peter C, Oostenbrink C, van Dorp A, van Gunsteren WF.
    J Chem Phys; 2004 Feb 08; 120(6):2652-61. PubMed ID: 15268408
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  • 4. 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
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  • 8. A quantum chemical approach to the free energy calculations in condensed systems: the QM/MM method combined with the theory of energy representation.
    Takahashi H, Matubayasi N, Nakahara M, Nitta T.
    J Chem Phys; 2004 Sep 01; 121(9):3989-99. PubMed ID: 15332945
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  • 9. Calculation of the entropy and free energy by the hypothetical scanning Monte Carlo method: application to peptides.
    Cheluvaraja S, Meirovitch H.
    J Chem Phys; 2005 Feb 01; 122(5):54903. PubMed ID: 15740349
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  • 10. Entropy-energy decomposition from nonequilibrium work trajectories.
    Nummela J, Yassin F, Andricioaei I.
    J Chem Phys; 2008 Jan 14; 128(2):024104. PubMed ID: 18205440
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  • 11. Improving the performance of the coupled reference interaction site model-hyper-netted chain (RISM-HNC)/simulation method for free energy of solvation.
    Freedman H, Le L, Tuszynski JA, Truong TN.
    J Phys Chem B; 2008 Feb 28; 112(8):2340-8. PubMed ID: 18251537
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  • 12. Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies.
    Reddy MR, Singh UC, Erion MD.
    J Am Chem Soc; 2004 May 26; 126(20):6224-5. PubMed ID: 15149207
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  • 13. 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
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  • 14. Recent developments in methodologies for calculating the entropy and free energy of biological systems by computer simulation.
    Meirovitch H.
    Curr Opin Struct Biol; 2007 Apr 28; 17(2):181-6. PubMed ID: 17395451
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  • 18. Unraveling water's entropic mysteries: a unified view of nonpolar, polar, and ionic hydration.
    Ben-Amotz D, Underwood R.
    Acc Chem Res; 2008 Aug 28; 41(8):957-67. PubMed ID: 18710198
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  • 19. The influence of solvation and finite temperatures on theWittig reaction: A theoretical study.
    Seth M, Senn HM, Ziegler T.
    J Phys Chem A; 2005 Jun 16; 109(23):5136-43. PubMed ID: 16833868
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  • 20. 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
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