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 *

198 related articles for article (PubMed ID: 16086343)

  • 1. 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]  

  • 2. 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]  

  • 3. 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]  

  • 4. Projected hybrid orbitals: a general QM/MM method.
    Wang Y; Gao J
    J Phys Chem B; 2015 Jan; 119(3):1213-24. PubMed ID: 25317748
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.
    Sun Q; Chan GK
    J Chem Theory Comput; 2014 Sep; 10(9):3784-90. PubMed ID: 26588523
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
    Zope RR; Dunlap BI
    J Chem Phys; 2006 Jan; 124(4):044107. PubMed ID: 16460149
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.
    Kornobis K; Kumar N; Lodowski P; Jaworska M; Piecuch P; Lutz JJ; Wong BM; Kozlowski PM
    J Comput Chem; 2013 May; 34(12):987-1004. PubMed ID: 23335227
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium.
    Tao Z; Yang Y; Hammes-Schiffer S
    J Chem Phys; 2019 Sep; 151(12):124102. PubMed ID: 31575164
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations.
    Schwörer M; Wichmann C; Gawehn E; Mathias G
    J Chem Theory Comput; 2016 Mar; 12(3):992-9. PubMed ID: 26835754
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.
    Wu X; Dral PO; Koslowski A; Thiel W
    J Comput Chem; 2019 Feb; 40(4):638-649. PubMed ID: 30549072
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+).
    García-Fernández P; García-Canales L; García-Lastra JM; Junquera J; Moreno M; Aramburu JA
    J Chem Phys; 2008 Sep; 129(12):124313. PubMed ID: 19045029
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals.
    Baerends EJ; Gritsenko OV
    J Chem Phys; 2005 Aug; 123(6):62202. PubMed ID: 16122288
    [TBL] [Abstract][Full Text] [Related]  

  • 13. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
    Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
    Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: comparison of semiempirical, ab initio, and density functional results.
    Linnanto J; Korppi-Tommola J
    J Comput Chem; 2004 Jan; 25(1):123-38. PubMed ID: 14635000
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.
    Ferenczy GG
    J Comput Chem; 2013 Apr; 34(10):862-9. PubMed ID: 23288700
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate.
    Li L; Wu C; Wang Z; Zhao L; Li Z; Sun C; Sun T
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():338-46. PubMed ID: 25448937
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.
    Gagliardi L; Truhlar DG; Li Manni G; Carlson RK; Hoyer CE; Bao JL
    Acc Chem Res; 2017 Jan; 50(1):66-73. PubMed ID: 28001359
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM; De Proft F; Tozer DJ
    J Chem Phys; 2008 Jul; 129(4):044110. PubMed ID: 18681637
    [TBL] [Abstract][Full Text] [Related]  

  • 19. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).
    Singh JS
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():625-40. PubMed ID: 25244296
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions.
    Roch LM; Baldridge KK
    J Chem Theory Comput; 2017 Jun; 13(6):2650-2666. PubMed ID: 28537392
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.