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 *

172 related articles for article (PubMed ID: 21761071)

  • 1. QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: a GIAO approach.
    Akinaga Y; Jung J; Ten-no S
    Phys Chem Chem Phys; 2011 Aug; 13(32):14490-9. PubMed ID: 21761071
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals.
    Komorovský S; Repiský M; Malkina OL; Malkin VG
    J Chem Phys; 2010 Apr; 132(15):154101. PubMed ID: 20423162
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.
    Kongsted J; Nielsen CB; Mikkelsen KV; Christiansen O; Ruud K
    J Chem Phys; 2007 Jan; 126(3):034510. PubMed ID: 17249887
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.
    Cheng L; Xiao Y; Liu W
    J Chem Phys; 2009 Dec; 131(24):244113. PubMed ID: 20059060
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states.
    Kawashima Y; Nakano H; Jung J; Ten-no S
    Phys Chem Chem Phys; 2011 Jun; 13(24):11731-8. PubMed ID: 21597614
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Quasirelativistic theory for the magnetic shielding constant. III. Quasirelativistic second-order Møller-Plesset perturbation theory and its application to tellurium compounds.
    Fukuda R; Nakatsuji H
    J Chem Phys; 2005 Jul; 123(4):044101. PubMed ID: 16095340
    [TBL] [Abstract][Full Text] [Related]  

  • 7. NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals.
    Loibl S; Schütz M
    J Chem Phys; 2012 Aug; 137(8):084107. PubMed ID: 22938218
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
    Lin H; Truhlar DG
    J Phys Chem A; 2005 May; 109(17):3991-4004. PubMed ID: 16833721
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.
    Pu J; Gao J; Truhlar DG
    Chemphyschem; 2005 Sep; 6(9):1853-65. PubMed ID: 16086343
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Probing local structure in zeolite frameworks: ultrahigh-field NMR measurements and accurate first-principles calculations of zeolite 29Si magnetic shielding tensors.
    Brouwer DH; Enright GD
    J Am Chem Soc; 2008 Mar; 130(10):3095-105. PubMed ID: 18281985
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Quantum capping potentials with point charges: a simple QM/MM approach for the calculation of large-molecule NMR shielding tensors.
    Moon S; Christiansen PA; DiLabio GA
    J Chem Phys; 2004 May; 120(19):9080-6. PubMed ID: 15267843
    [TBL] [Abstract][Full Text] [Related]  

  • 12. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.
    Olejniczak M; Bast R; Saue T; Pecul M
    J Chem Phys; 2012 Jan; 136(1):014108. PubMed ID: 22239770
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.
    He X; Wang B; Merz KM
    J Phys Chem B; 2009 Jul; 113(30):10380-8. PubMed ID: 19575540
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts.
    Barone G; Gomez-Paloma L; Duca D; Silvestri A; Riccio R; Bifulco G
    Chemistry; 2002 Jul; 8(14):3233-9. PubMed ID: 12203353
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals.
    Loibl S; Schütz M
    J Chem Phys; 2014 Jul; 141(2):024108. PubMed ID: 25028000
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Experimental and computational characterization of the 17O quadrupole coupling and magnetic shielding tensors for p-nitrobenzaldehyde and formaldehyde.
    Wu G; Mason P; Mo X; Terskikh V
    J Phys Chem A; 2008 Feb; 112(5):1024-32. PubMed ID: 18193848
    [TBL] [Abstract][Full Text] [Related]  

  • 17. NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies.
    Platts JA; Gkionis K
    Phys Chem Chem Phys; 2009 Nov; 11(44):10331-9. PubMed ID: 19890517
    [TBL] [Abstract][Full Text] [Related]  

  • 18. NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin: a hybrid QM/MM molecular dynamics study.
    Röhrig UF; Sebastiani D
    J Phys Chem B; 2008 Jan; 112(4):1267-74. PubMed ID: 18177030
    [TBL] [Abstract][Full Text] [Related]  

  • 19. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin.
    Gascón JA; Sproviero EM; Batista VS
    J Chem Theory Comput; 2005 Jul; 1(4):674-85. PubMed ID: 26641690
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.
    Hanni M; Lantto P; Ilias M; Jensen HJ; Vaara J
    J Chem Phys; 2007 Oct; 127(16):164313. PubMed ID: 17979344
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.