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Journal Abstract Search

197 related items for PubMed ID: 15586399

  • 1. Urea: an ab initio and force field study of the gas and solid phases.
    Sun H, Kung PW.
    J Comput Chem; 2005 Jan 30; 26(2):169-74. PubMed ID: 15586399
    [Abstract] [Full Text] [Related]

  • 2. An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure.
    Tuble SC, Anwar J, Gale JD.
    J Am Chem Soc; 2004 Jan 14; 126(1):396-405. PubMed ID: 14709107
    [Abstract] [Full Text] [Related]

  • 3. 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
    [Abstract] [Full Text] [Related]

  • 4. Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
    Mackerell AD, Feig M, Brooks CL.
    J Comput Chem; 2004 Aug 14; 25(11):1400-15. PubMed ID: 15185334
    [Abstract] [Full Text] [Related]

  • 5. Simulations of the solid, liquid, and melting of 1-n-butyl-4-amino-1,2,4-triazolium bromide.
    Alavi S, Thompson DL.
    J Phys Chem B; 2005 Sep 29; 109(38):18127-34. PubMed ID: 16853328
    [Abstract] [Full Text] [Related]

  • 6. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H, Lu Z, Parks JM, Burger SK, Yang W.
    J Chem Phys; 2008 Jan 21; 128(3):034105. PubMed ID: 18205486
    [Abstract] [Full Text] [Related]

  • 7. An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systems.
    Shi S, Yan L, Yang Y, Fisher-Shaulsky J, Thacher T.
    J Comput Chem; 2003 Jul 15; 24(9):1059-76. PubMed ID: 12759906
    [Abstract] [Full Text] [Related]

  • 8. Ab initio based polarizable force field parametrization.
    Masia M.
    J Chem Phys; 2008 May 14; 128(18):184107. PubMed ID: 18532799
    [Abstract] [Full Text] [Related]

  • 9. Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.
    Cacelli I, Cinacchi G, Prampolini G, Tani A.
    J Am Chem Soc; 2004 Nov 03; 126(43):14278-86. PubMed ID: 15506796
    [Abstract] [Full Text] [Related]

  • 10. A molecular mechanics force field for biologically important sterols.
    Cournia Z, Smith JC, Ullmann GM.
    J Comput Chem; 2005 Oct 03; 26(13):1383-99. PubMed ID: 16028234
    [Abstract] [Full Text] [Related]

  • 11. Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
    Sponer JE, Réblova K, Mokdad A, Sychrovský V, Leszczynski J, Sponer J.
    J Phys Chem B; 2007 Aug 02; 111(30):9153-64. PubMed ID: 17602515
    [Abstract] [Full Text] [Related]

  • 12. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA, Jagielska A, Scheraga HA.
    J Phys Chem B; 2006 Mar 16; 110(10):5025-44. PubMed ID: 16526746
    [Abstract] [Full Text] [Related]

  • 13. Development of the force field parameters for phosphoimidazole and phosphohistidine.
    Kosinsky YA, Volynsky PE, Lagant P, Vergoten G, Suzuki E, Arseniev AS, Efremov RG.
    J Comput Chem; 2004 Aug 16; 25(11):1313-21. PubMed ID: 15185324
    [Abstract] [Full Text] [Related]

  • 14. Structural characterization of poly(diethylsiloxane) in the crystalline, liquid crystalline and isotropic phases by solid-state 17O NMR spectroscopy and ab initio MO calculations.
    Kimura H, Kanesaka S, Kuroki S, Ando I, Asano A, Kurosu H.
    Magn Reson Chem; 2005 Mar 16; 43(3):209-16. PubMed ID: 15593344
    [Abstract] [Full Text] [Related]

  • 15. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
    Izvekov S, Voth GA.
    J Phys Chem B; 2005 Apr 14; 109(14):6573-86. PubMed ID: 16851738
    [Abstract] [Full Text] [Related]

  • 16. 1,2-Dibromoethyl-trichlorosilane (CH2BrCHBrSiCl3): conformational structure and vibrational properties by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital and density functional theory calculations.
    Johansen TH, Hassler K, Richardson AD, Tekautz G, Hagen K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 May 14; 61(7):1307-19. PubMed ID: 15820864
    [Abstract] [Full Text] [Related]

  • 17.
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  • 18. Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions.
    Patel S, Brooks CL.
    J Chem Phys; 2005 Oct 22; 123(16):164502. PubMed ID: 16268707
    [Abstract] [Full Text] [Related]

  • 19. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA, Brooks CL.
    J Chem Phys; 2006 May 28; 124(20):204706. PubMed ID: 16774363
    [Abstract] [Full Text] [Related]

  • 20. Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method.
    Akin-Ojo O, Song Y, Wang F.
    J Chem Phys; 2008 Aug 14; 129(6):064108. PubMed ID: 18715052
    [Abstract] [Full Text] [Related]

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