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Journal Abstract Search

345 related items for PubMed ID: 21639459

  • 21. 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; 25(12):1504-14. PubMed ID: 15224394
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  • 23. Sodium chloride in supercritical water as a function of density: potentials of mean force and an equation for the dissociation constant from 723 to 1073 K and from 0 to 0.9 g/cm(3).
    Liu W, Wood RH, Doren DJ.
    J Phys Chem B; 2008 Jun 19; 112(24):7289-97. PubMed ID: 18491938
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  • 27. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
    Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA.
    J Phys Chem A; 2011 May 12; 115(18):4665-77. PubMed ID: 21500828
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  • 28. Development of complex classical force fields through force matching to ab initio data: application to a room-temperature ionic liquid.
    Youngs TG, Del Pópolo MG, Kohanoff J.
    J Phys Chem B; 2006 Mar 23; 110(11):5697-707. PubMed ID: 16539515
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  • 29. Structure of an accurate ab initio model of the aqueous Cl- ion at high temperatures.
    Dong H, Liu W, Doren D, Wood R.
    J Phys Chem B; 2006 Sep 21; 110(37):18504-14. PubMed ID: 16970478
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  • 30. Ab initio molecular dynamics study of formate ion hydration.
    Leung K, Rempe SB.
    J Am Chem Soc; 2004 Jan 14; 126(1):344-51. PubMed ID: 14709101
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  • 32. Kirkwood-Buff derived force field for alkali chlorides in simple point charge water.
    Klasczyk B, Knecht V.
    J Chem Phys; 2010 Jan 14; 132(2):024109. PubMed ID: 20095665
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  • 33. Structure and dynamics of the chromate ion in aqueous solution. An ab initio QMCF-MD simulation.
    Hinteregger E, Pribil AB, Hofer TS, Randolf BR, Weiss AK, Rode BM.
    Inorg Chem; 2010 Sep 06; 49(17):7964-8. PubMed ID: 20704361
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  • 36. Ions in solutions: Determining their polarizabilities from first-principles.
    Molina JJ, Lectez S, Tazi S, Salanne M, Dufrêche JF, Roques J, Simoni E, Madden PA, Turq P.
    J Chem Phys; 2011 Jan 07; 134(1):014511. PubMed ID: 21219011
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  • 38. Ab initio based polarizable force field parametrization.
    Masia M.
    J Chem Phys; 2008 May 14; 128(18):184107. PubMed ID: 18532799
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  • 40. Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation.
    Katagiri D, Fuji H, Neya S, Hoshino T.
    J Comput Chem; 2008 Sep 14; 29(12):1930-44. PubMed ID: 18366016
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