These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

159 related articles for article (PubMed ID: 21328399)

  • 1. The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments.
    Halbert S; Clavaguéra C; Bouchoux G
    J Comput Chem; 2011 Jun; 32(8):1550-60. PubMed ID: 21328399
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Acid-base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met).
    Riffet V; Frison G; Bouchoux G
    Phys Chem Chem Phys; 2011 Nov; 13(41):18561-80. PubMed ID: 21947236
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides.
    Kang YK; Byun BJ
    J Comput Chem; 2010 Dec; 31(16):2915-23. PubMed ID: 20564333
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.
    Liu Y; Zhao J; Li F; Chen Z
    J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.
    Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD
    J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods.
    Mohan N; Vijayalakshmi KP; Koga N; Suresh CH
    J Comput Chem; 2010 Dec; 31(16):2874-82. PubMed ID: 20928850
    [TBL] [Abstract][Full Text] [Related]  

  • 7. An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene.
    Hemelsoet K; Moran D; Van Speybroeck V; Waroquier M; Radom L
    J Phys Chem A; 2006 Jul; 110(28):8942-51. PubMed ID: 16836458
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.
    Valdes H; Pluhácková K; Pitonák M; Rezác J; Hobza P
    Phys Chem Chem Phys; 2008 May; 10(19):2747-57. PubMed ID: 18464990
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Influence of the d orbital occupation on the nature and strength of copper cation-pi interactions: threshold collision-induced dissociation and theoretical studies.
    Ruan C; Yang Z; Rodgers MT
    Phys Chem Chem Phys; 2007 Nov; 9(44):5902-18. PubMed ID: 17989799
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Effect of noncovalent interactions on conformers of the n-butylbenzene monomer studied by mass analyzed threshold ionization spectroscopy and basis-set convergent ab initio computations.
    Tong X; Cerný J; Müller-Dethlefs K; Dessent CE
    J Phys Chem A; 2008 Jul; 112(26):5866-71. PubMed ID: 18533642
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Computational methods to calculate accurate activation and reaction energies of 1,3-dipolar cycloadditions of 24 1,3-dipoles.
    Lan Y; Zou L; Cao Y; Houk KN
    J Phys Chem A; 2011 Dec; 115(47):13906-20. PubMed ID: 21967148
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects.
    Bjornsson R; Arnason I
    Phys Chem Chem Phys; 2009 Oct; 11(39):8689-97. PubMed ID: 20449011
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Complexation of phenol and thiophenol by amine N-oxides: isothermal titration calorimetry and ab initio calculations.
    Cuypers R; Murali S; Marcelis AT; Sudhölter EJ; Zuilhof H
    Chemphyschem; 2010 Nov; 11(16):3465-73. PubMed ID: 20973022
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center.
    Yu F
    J Comput Chem; 2012 Jun; 33(15):1347-52. PubMed ID: 22430370
    [TBL] [Abstract][Full Text] [Related]  

  • 15. An exploration of conformational search of leucine molecule and their vibrational spectra in gas phase using ab initio methods.
    Rai AK; Song C; Lin Z
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Sep; 73(5):865-70. PubMed ID: 19482510
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Conformational properties of 1-silyl-1-silacyclohexane, C(5)H(10)SiHSiH(3): gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum chemical calculations (&).
    Wallevik SO; Bjornsson R; Kvaran A; Jonsdottir S; Arnason I; Belyakov AV; Baskakov AA; Hassler K; Oberhammer H
    J Phys Chem A; 2010 Feb; 114(5):2127-35. PubMed ID: 20073516
    [TBL] [Abstract][Full Text] [Related]  

  • 17. d(A)
    Gorb L; Zubatiuk TA; Zubatyuk R; Hovorun D; Leszczynski J
    J Mol Model; 2017 Sep; 23(10):289. PubMed ID: 28948401
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.
    Yu W; Liang L; Lin Z; Ling S; Haranczyk M; Gutowski M
    J Comput Chem; 2009 Mar; 30(4):589-600. PubMed ID: 18711717
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, vibrational assignment, and r0 structural parameters of 1,3-difluoropropane.
    Durig JR; Zheng C; Williams MJ; Stidham HD; Guirgis GA
    Spectrochim Acta A Mol Biomol Spectrosc; 2004 Jun; 60(7):1659-76. PubMed ID: 15147712
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Noncovalent interactions in the gas-phase conformers of anionic iduronate (methyl 2-o-sulfo-α-L-iduronate): variation of subconformer versus ring conformer energetics for a prototypical anionic monosaccharide studied using computational methods.
    Taylor CJ; Nix MG; Dessent CE
    J Phys Chem A; 2010 Oct; 114(42):11153-60. PubMed ID: 20690621
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.