BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

227 related articles for article (PubMed ID: 20609606)

  • 1. Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest.
    Lill SO
    J Mol Graph Model; 2010 Sep; 29(2):178-87. PubMed ID: 20609606
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.
    DiLabio GA; Johnson ER; Otero-de-la-Roza A
    Phys Chem Chem Phys; 2013 Aug; 15(31):12821-8. PubMed ID: 23803877
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. 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]  

  • 5. Boryl substitution of acetaldehyde makes it an enol: inconsistency between Gn/CBS and ab initio/DFT data.
    Balabin RM
    J Phys Chem A; 2010 Mar; 114(10):3698-702. PubMed ID: 20155960
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. 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]  

  • 8. 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]  

  • 9. Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides.
    Gloaguen E; Valdes H; Pagliarulo F; Pollet R; Tardivel B; Hobza P; Piuzzi F; Mons M
    J Phys Chem A; 2010 Mar; 114(9):2973-82. PubMed ID: 19817381
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. Application of dispersion-corrected density functional theory.
    Nilsson Lill SO
    J Phys Chem A; 2009 Sep; 113(38):10321-6. PubMed ID: 19715288
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.
    Krishtal A; Vanommeslaeghe K; Olasz A; Veszprémi T; Van Alsenoy C; Geerlings P
    J Chem Phys; 2009 May; 130(17):174101. PubMed ID: 19425763
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide.
    Valdés H; Klusák V; Pitonák M; Exner O; Starý I; Hobza P; Rulísek L
    J Comput Chem; 2008 Apr; 29(6):861-70. PubMed ID: 17963233
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Probing phenylalanine/adenine pi-stacking interactions in protein complexes with explicitly correlated and CCSD(T) computations.
    Copeland KL; Anderson JA; Farley AR; Cox JR; Tschumper GS
    J Phys Chem B; 2008 Nov; 112(45):14291-5. PubMed ID: 18922031
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A new scheme for determining the intramolecular seven-membered ring N-H...O=C hydrogen-bonding energies of glycine and alanine peptides.
    Wang CS; Zhang Y; Gao K; Yang ZZ
    J Chem Phys; 2005 Jul; 123(2):24307. PubMed ID: 16050745
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels.
    Dabkowska I; Gonzalez HV; Jurecka P; Hobza P
    J Phys Chem A; 2005 Feb; 109(6):1131-6. PubMed ID: 16833422
    [TBL] [Abstract][Full Text] [Related]  

  • 18. The molecular structure and vibrational spectra of 2-chloro-N-(diethylcarbamothioyl)benzamide by Hartree-Fock and density functional methods.
    Arslan H; Flörke U; Külcü N; Binzet G
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 Dec; 68(5):1347-55. PubMed ID: 17418631
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.
    Geng Y; Takatani T; Hohenstein EG; Sherrill CD
    J Phys Chem A; 2010 Mar; 114(10):3576-82. PubMed ID: 20175508
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
    Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
    J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.