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 *

130 related articles for article (PubMed ID: 20058227)

  • 1. Ab initio periodic study of the conformational behavior of glycine helical homopeptides.
    Ferrari AM; Civalleri B; Dovesi R
    J Comput Chem; 2010 Jun; 31(8):1777-84. PubMed ID: 20058227
    [TBL] [Abstract][Full Text] [Related]  

  • 2. On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.
    Noel Y; D'arco P; Demichelis R; Zicovich-Wilson CM; Dovesi R
    J Comput Chem; 2010 Mar; 31(4):855-62. PubMed ID: 19603502
    [TBL] [Abstract][Full Text] [Related]  

  • 3. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.
    Ferrero M; Civalleri B; Rérat M; Orlando R; Dovesi R
    J Chem Phys; 2009 Dec; 131(21):214704. PubMed ID: 19968357
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers.
    Lorenz M; Usvyat D; Schütz M
    J Chem Phys; 2011 Mar; 134(9):094101. PubMed ID: 21384944
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.
    Ferrero M; Rérat M; Orlando R; Dovesi R
    J Comput Chem; 2008 Jul; 29(9):1450-9. PubMed ID: 18270962
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Density functional study of infinite polyserine chains.
    Bogár F; Szekeres Z; Bartha F; Penke B; Ladik J
    Phys Chem Chem Phys; 2005 Aug; 7(15):2965-9. PubMed ID: 16189618
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study.
    Law JM; Setiadi DH; Chass GA; Csizmadia IG; Viskolcz B
    J Phys Chem A; 2005 Jan; 109(3):520-33. PubMed ID: 16833374
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory.
    Perczel A; Farkas O; Jákli I; Topol IA; Csizmadia IG
    J Comput Chem; 2003 Jul; 24(9):1026-42. PubMed ID: 12759903
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
    Jiménez V; Alderete JB
    J Phys Chem A; 2008 Jan; 112(4):678-85. PubMed ID: 18177023
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Computational study of conformational preferences of thioamide-containing azaglycine peptides.
    Lee HJ; Kim JH; Jung HJ; Kim KY; Kim EJ; Choi YS; Yoon CJ
    J Comput Chem; 2004 Jan; 25(2):169-78. PubMed ID: 14648616
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Strength of Calpha-H...O=C hydrogen bonds in transmembrane proteins.
    Park H; Yoon J; Seok C
    J Phys Chem B; 2008 Jan; 112(3):1041-8. PubMed ID: 18154287
    [TBL] [Abstract][Full Text] [Related]  

  • 12. The fragment molecular orbital method for geometry optimizations of polypeptides and proteins.
    Fedorov DG; Ishida T; Uebayasi M; Kitaura K
    J Phys Chem A; 2007 Apr; 111(14):2722-32. PubMed ID: 17388363
    [TBL] [Abstract][Full Text] [Related]  

  • 13. QTAIM study of an alpha-helix hydrogen bond network.
    Lapointe SM; Farrag S; Bohórquez HJ; Boyd RJ
    J Phys Chem B; 2009 Aug; 113(31):10957-64. PubMed ID: 19591510
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation.
    Rimola A; Sodupe M; Tosoni S; Civalleri B; Ugliengo P
    Langmuir; 2006 Jul; 22(15):6593-604. PubMed ID: 16831002
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation.
    Katagiri D; Fuji H; Neya S; Hoshino T
    J Comput Chem; 2008 Sep; 29(12):1930-44. PubMed ID: 18366016
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis.
    Zamora MA; Suvire FD; Enriz RD
    J Comput Chem; 2008 Jan; 29(2):280-90. PubMed ID: 17559073
    [TBL] [Abstract][Full Text] [Related]  

  • 17. How stable is a collagen triple helix? An ab initio study on various collagen and beta-sheet forming sequences.
    Pálfi VK; Perczel A
    J Comput Chem; 2008 Jul; 29(9):1374-86. PubMed ID: 18196503
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Density functional theory study on the structure and vibrational frequencies of glycylglycine.
    Zhao B; Wang C; Zhao S; Qin M; Zhou Z; Sun Y
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jul; 70(2):301-6. PubMed ID: 17919969
    [TBL] [Abstract][Full Text] [Related]  

  • 19. DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine.
    Maul R; Ortmann F; Preuss M; Hannewald K; Bechstedt F
    J Comput Chem; 2007 Aug; 28(11):1817-33. PubMed ID: 17394241
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.
    Ferrero M; Rérat M; Kirtman B; Dovesi R
    J Chem Phys; 2008 Dec; 129(24):244110. PubMed ID: 19123498
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.