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Journal Abstract Search

754 related items for PubMed ID: 17718619

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  • 25. 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
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  • 26. 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. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
    Mannfors B, Palmo K, Krimm S.
    J Phys Chem A; 2008 Dec 11; 112(49):12667-78. PubMed ID: 19012387
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  • 28. Competing quantum effects in the dynamics of a flexible water model.
    Habershon S, Markland TE, Manolopoulos DE.
    J Chem Phys; 2009 Jul 14; 131(2):024501. PubMed ID: 19603998
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  • 29. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.
    Izvekov S, Parrinello M, Burnham CJ, Voth GA.
    J Chem Phys; 2004 Jun 15; 120(23):10896-913. PubMed ID: 15268120
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  • 34. 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 15; 29(12):1930-44. PubMed ID: 18366016
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  • 36. Temperature dependence of quantum effects in liquid water.
    Hernández de la Peña L, Kusalik PG.
    J Am Chem Soc; 2005 Apr 13; 127(14):5246-51. PubMed ID: 15810860
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  • 38. Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra.
    Kwac K, Lee KK, Han JB, Oh KI, Cho M.
    J Chem Phys; 2008 Mar 14; 128(10):105106. PubMed ID: 18345930
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  • 39. Ionic hydrogen-bond networks and ion solvation. 1. An efficient Monte Carlo/quantum mechanical method for structural search and energy computations: ammonium/water.
    Zhao YL, Meot-Ner Mautner M, Gonzalez C.
    J Phys Chem A; 2009 Mar 26; 113(12):2967-74. PubMed ID: 19243164
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  • 40. Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations.
    Ono S, Kuroda M, Higo J, Nakajima N, Nakamura H.
    J Comput Chem; 2002 Mar 26; 23(4):470-6. PubMed ID: 11908083
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