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 *

374 related articles for article (PubMed ID: 22249749)

  • 1. Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers.
    Mikulski D; Molski M
    J Mol Model; 2012 Jul; 18(7):3255-66. PubMed ID: 22249749
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Structure of the boronic acid dimer and the relative stabilities of its conformers.
    Larkin JD; Bhat KL; Markham GD; Brooks BR; Schaefer HF; Bock CW
    J Phys Chem A; 2006 Sep; 110(36):10633-42. PubMed ID: 16956246
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Quantum-chemical study of interactions of trans-resveratrol with guanine-thymine dinucleotide and DNA-nucleobases.
    Mikulski D; Szeląg M; Molski M
    J Mol Model; 2011 Dec; 17(12):3085-102. PubMed ID: 21360171
    [TBL] [Abstract][Full Text] [Related]  

  • 4. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
    Dabkowska I; Jurecka P; Hobza P
    J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
    Pitonák M; Riley KE; Neogrády P; Hobza P
    Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI; Erhardt PW
    J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Efficient bond function basis set for pi-pi interaction energies.
    Ding Y; Mei Y; Zhang JZ; Tao FM
    J Comput Chem; 2008 Jan; 29(2):275-9. PubMed ID: 17568433
    [TBL] [Abstract][Full Text] [Related]  

  • 8. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
    Jurecka P; Hobza P
    J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
    Hickey AL; Rowley CN
    J Phys Chem A; 2014 May; 118(20):3678-87. PubMed ID: 24796376
    [TBL] [Abstract][Full Text] [Related]  

  • 10. An ab initio benchmark study of hydrogen bonded formamide dimers.
    Frey JA; Leutwyler S
    J Phys Chem A; 2006 Nov; 110(45):12512-8. PubMed ID: 17091957
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory.
    Kołaski M; Kumar A; Singh NJ; Kim KS
    Phys Chem Chem Phys; 2011 Jan; 13(3):991-1001. PubMed ID: 21063580
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
    Pai CC; Li AH; Chao SD
    J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
    Morgado CA; Jurecka P; Svozil D; Hobza P; Sponer J
    Phys Chem Chem Phys; 2010 Apr; 12(14):3522-34. PubMed ID: 20336251
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Dimers of boroglycine and methylamine boronic acid: a computational comparison of the relative importance of dative versus hydrogen bonding.
    Larkin JD; Milkevitch M; Bhat KL; Markham GD; Brooks BR; Bock CW
    J Phys Chem A; 2008 Jan; 112(1):125-33. PubMed ID: 18072757
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Basis set dependence of higher-order correlation effects in π-type interactions.
    Carrell EJ; Thorne CM; Tschumper GS
    J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Nature of noncovalent interactions in catenane supramolecular complexes: calibrating the MM3 force field with ab initio, DFT, and SAPT methods.
    Simeon TM; Ratner MA; Schatz GC
    J Phys Chem A; 2013 Aug; 117(33):7918-27. PubMed ID: 23941280
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
    Mackie ID; DiLabio GA
    J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Hydrogen peroxide clusters: the role of open book motif in cage and helical structures.
    Elango M; Parthasarathi R; Subramanian V; Ramachandran CN; Sathyamurthy N
    J Phys Chem A; 2006 May; 110(19):6294-300. PubMed ID: 16686465
    [TBL] [Abstract][Full Text] [Related]  

  • 19. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.
    Riley KE; Pitoňák M; Černý J; Hobza P
    J Chem Theory Comput; 2010 Jan; 6(1):66-80. PubMed ID: 26614320
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.
    Marianski M; Oliva A; Dannenberg JJ
    J Phys Chem A; 2012 Aug; 116(30):8100-5. PubMed ID: 22765283
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 19.