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Journal Abstract Search

379 related items for PubMed ID: 23160171

  • 41. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
    Mo Y, Gao J.
    J Phys Chem B; 2006 Feb 23; 110(7):2976-80. PubMed ID: 16494296
    [Abstract] [Full Text] [Related]

  • 42. Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation.
    Takahashi H, Ohno H, Kishi R, Nakano M, Matubayasi N.
    J Chem Phys; 2008 Nov 28; 129(20):205103. PubMed ID: 19045881
    [Abstract] [Full Text] [Related]

  • 43. Chasing charge localization and chemical reactivity following photoionization in liquid water.
    Marsalek O, Elles CG, Pieniazek PA, Pluhařová E, VandeVondele J, Bradforth SE, Jungwirth P.
    J Chem Phys; 2011 Dec 14; 135(22):224510. PubMed ID: 22168706
    [Abstract] [Full Text] [Related]

  • 44. Modeling solvatochromism of a quinolinium betaine dye in water solvent using sequential hybrid QM/MM and semicontinuum approach.
    Murugan NA.
    J Phys Chem B; 2011 Feb 10; 115(5):1056-61. PubMed ID: 21218838
    [Abstract] [Full Text] [Related]

  • 45. Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.
    Fox SJ, Pittock C, Fox T, Tautermann CS, Malcolm N, Skylaris CK.
    J Chem Phys; 2011 Dec 14; 135(22):224107. PubMed ID: 22168680
    [Abstract] [Full Text] [Related]

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  • 47. Introduction to QM/MM simulations.
    Groenhof G.
    Methods Mol Biol; 2013 Dec 14; 924():43-66. PubMed ID: 23034745
    [Abstract] [Full Text] [Related]

  • 48. Ab initio molecular dynamics study of glycine intramolecular proton transfer in water.
    Leung K, Rempe SB.
    J Chem Phys; 2005 May 08; 122(18):184506. PubMed ID: 15918728
    [Abstract] [Full Text] [Related]

  • 49. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.
    Nagata T, Fedorov DG, Kitaura K, Gordon MS.
    J Chem Phys; 2009 Jul 14; 131(2):024101. PubMed ID: 19603964
    [Abstract] [Full Text] [Related]

  • 50. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
    Mobley DL, Dumont E, Chodera JD, Dill KA.
    J Phys Chem B; 2007 Mar 08; 111(9):2242-54. PubMed ID: 17291029
    [Abstract] [Full Text] [Related]

  • 51. Comparison of microhydration methods: protonated glycine as a working example.
    Jacquemin D, Michaux C, Perpète EA, Frison G.
    J Phys Chem B; 2011 Apr 07; 115(13):3604-13. PubMed ID: 21410243
    [Abstract] [Full Text] [Related]

  • 52. Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.
    Suzuoka D, Takahashi H, Morita A.
    J Chem Phys; 2014 Apr 07; 140(13):134111. PubMed ID: 24712784
    [Abstract] [Full Text] [Related]

  • 53. Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.
    Tanzi L, Ramondo F, Guidoni L.
    J Phys Chem A; 2012 Oct 18; 116(41):10160-71. PubMed ID: 23004913
    [Abstract] [Full Text] [Related]

  • 54. 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]

  • 55. Molecular dynamics simulations and density functional theory studies of NALMA and NAGMA dipeptides.
    Boopathi S, Kolandaivel P.
    J Biomol Struct Dyn; 2013 Aug 14; 31(2):158-73. PubMed ID: 22845754
    [Abstract] [Full Text] [Related]

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  • 57. Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations.
    Rosnik AM, Curutchet C.
    J Chem Theory Comput; 2015 Dec 08; 11(12):5826-37. PubMed ID: 26610205
    [Abstract] [Full Text] [Related]

  • 58. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems.
    Hodak M, Lu W, Bernholc J.
    J Chem Phys; 2008 Jan 07; 128(1):014101. PubMed ID: 18190179
    [Abstract] [Full Text] [Related]

  • 59. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
    Liao RZ, Thiel W.
    J Comput Chem; 2013 Oct 15; 34(27):2389-97. PubMed ID: 23913757
    [Abstract] [Full Text] [Related]

  • 60. QM/MM nonadiabatic decay dynamics of 9H-adenine in aqueous solution.
    Lan Z, Lu Y, Fabiano E, Thiel W.
    Chemphyschem; 2011 Jul 11; 12(10):1989-98. PubMed ID: 21674744
    [Abstract] [Full Text] [Related]

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