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 *

106 related articles for article (PubMed ID: 20645302)

  • 1. A fast and accurate algorithm for QTAIM integration in solids.
    Otero-de-la-Roza A; Luaña V
    J Comput Chem; 2011 Jan; 32(2):291-305. PubMed ID: 20645302
    [TBL] [Abstract][Full Text] [Related]  

  • 2. An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces.
    Rodríguez JI; Köster AM; Ayers PW; Santos-Valle A; Vela A; Merino G
    J Comput Chem; 2009 May; 30(7):1082-92. PubMed ID: 18942734
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions.
    Keith TA; Frisch MJ
    J Phys Chem A; 2011 Nov; 115(45):12879-94. PubMed ID: 21780749
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.
    Rodríguez JI; Ayers PW; Götz AW; Castillo-Alvarado FL
    J Chem Phys; 2009 Jul; 131(2):021101. PubMed ID: 19603962
    [TBL] [Abstract][Full Text] [Related]  

  • 5. How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.
    Matta CF
    J Comput Chem; 2010 Apr; 31(6):1297-311. PubMed ID: 19882732
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.
    Ouyang Y; Ye F; Liang Y
    Phys Chem Chem Phys; 2009 Aug; 11(29):6082-9. PubMed ID: 19606317
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Visualization and integration of quantum topological atoms by spatial discretization into finite elements.
    Rafat M; Popelier PL
    J Comput Chem; 2007 Dec; 28(16):2602-17. PubMed ID: 17508412
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Fully analytical integration over the 3D volume bounded by the β sphere in topological atoms.
    Popelier PL
    J Phys Chem A; 2011 Nov; 115(45):13169-79. PubMed ID: 21978204
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Atoms-in-molecules study of the genetically encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding.
    Matta CF; Bader RF
    Proteins; 2003 Aug; 52(3):360-99. PubMed ID: 12866050
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Electronic properties of 3,3'-dimethyl-5,5'-bis(1,2,4-triazine): towards design of supramolecular arrangements of N-heterocyclic Cu(I) complexes.
    Courcot B; Tran DN; Fraisse B; Bonhomme F; Marsura A; Ghermani NE
    Chemistry; 2007; 13(12):3414-23. PubMed ID: 17285663
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accurate predictions of crystal densities using quantum mechanical molecular volumes.
    Rice BM; Hare JJ; Byrd EF
    J Phys Chem A; 2007 Oct; 111(42):10874-9. PubMed ID: 17914760
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules.
    Otero N; Mandado M; Mosquera RA
    J Chem Phys; 2007 Jun; 126(23):234108. PubMed ID: 17600405
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Electric field-derived point charges to mimic the electrostatics in molecular crystals.
    Whitten AE; McKinnon JJ; Spackman MA
    J Comput Chem; 2006 Jul; 27(10):1063-70. PubMed ID: 16685714
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Novel properties from experimental charge densities: an application to the zwitterionic neurotransmitter taurine.
    Waller MP; Howard ST; Platts JA; Piltz RO; Willock DJ; Hibbs DE
    Chemistry; 2006 Oct; 12(29):7603-14. PubMed ID: 16927277
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Improved grid-based algorithm for Bader charge allocation.
    Sanville E; Kenny SD; Smith R; Henkelman G
    J Comput Chem; 2007 Apr; 28(5):899-908. PubMed ID: 17238168
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Fast assignment of accurate partial atomic charges: an electronegativity equalization method that accounts for alternate resonance forms.
    Gilson MK; Gilson HS; Potter MJ
    J Chem Inf Comput Sci; 2003; 43(6):1982-97. PubMed ID: 14632449
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Crystal density predictions for nitramines based on quantum chemistry.
    Qiu L; Xiao H; Gong X; Ju X; Zhu W
    J Hazard Mater; 2007 Mar; 141(1):280-8. PubMed ID: 16930828
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Advances in electric field and atomic surface derived properties from experimental electron densities.
    Bouhmaida N; Ghermani NE
    Phys Chem Chem Phys; 2008 Jul; 10(26):3934-41. PubMed ID: 18688393
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Physicochemical properties of zwitterionic L- and DL-alanine crystals from their experimental and theoretical charge densities.
    Destro R; Soave R; Barzaghi M
    J Phys Chem B; 2008 Apr; 112(16):5163-74. PubMed ID: 18373373
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.
    Kadantsev ES; Ziegler T
    J Phys Chem A; 2008 May; 112(19):4521-6. PubMed ID: 18412322
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.