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Journal Abstract Search

843 related items for PubMed ID: 17763506

  • 1. Force-field development and molecular dynamics simulations of ferrocene-peptide conjugates as a scaffold for hydrogenase mimics.
    de Hatten X, Cournia Z, Huc I, Smith JC, Metzler-Nolte N.
    Chemistry; 2007; 13(29):8139-52. PubMed ID: 17763506
    [Abstract] [Full Text] [Related]

  • 2. Design of ferrocene-dipeptide bioorganometallic conjugates to induce chirality-organized structures.
    Moriuchi T, Hirao T.
    Acc Chem Res; 2010 Jul 20; 43(7):1040-51. PubMed ID: 20377253
    [Abstract] [Full Text] [Related]

  • 3. A molecular mechanics force field for biologically important sterols.
    Cournia Z, Smith JC, Ullmann GM.
    J Comput Chem; 2005 Oct 20; 26(13):1383-99. PubMed ID: 16028234
    [Abstract] [Full Text] [Related]

  • 4. Helically chiral ferrocene peptides containing 1'-aminoferrocene-1-carboxylic acid subunits as turn inducers.
    Barisić L, Cakić M, Mahmoud KA, Liu YN, Kraatz HB, Pritzkow H, Kirin SI, Metzler-Nolte N, Rapić V.
    Chemistry; 2006 Jun 23; 12(19):4965-80. PubMed ID: 16721886
    [Abstract] [Full Text] [Related]

  • 5. Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials.
    Hassan SA, Mehler EL, Zhang D, Weinstein H.
    Proteins; 2003 Apr 01; 51(1):109-25. PubMed ID: 12596268
    [Abstract] [Full Text] [Related]

  • 6. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA, Jagielska A, Scheraga HA.
    J Phys Chem B; 2006 Mar 16; 110(10):5025-44. PubMed ID: 16526746
    [Abstract] [Full Text] [Related]

  • 7. Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra.
    Kwac K, Lee KK, Han JB, Oh KI, Cho M.
    J Chem Phys; 2008 Mar 14; 128(10):105106. PubMed ID: 18345930
    [Abstract] [Full Text] [Related]

  • 8. Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
    Mackerell AD, Feig M, Brooks CL.
    J Comput Chem; 2004 Aug 14; 25(11):1400-15. PubMed ID: 15185334
    [Abstract] [Full Text] [Related]

  • 9. A molecular mechanics force field for lignin.
    Petridis L, Smith JC.
    J Comput Chem; 2009 Feb 14; 30(3):457-67. PubMed ID: 18677707
    [Abstract] [Full Text] [Related]

  • 10. Computational investigations of structural changes resulting from point mutations in a collagen-like peptide.
    Klein TE, Huang CC.
    Biopolymers; 1999 Feb 14; 49(2):167-83. PubMed ID: 10070265
    [Abstract] [Full Text] [Related]

  • 11. Molecular dynamics simulations of peptide-surface interactions.
    Raut VP, Agashe MA, Stuart SJ, Latour RA.
    Langmuir; 2005 Feb 15; 21(4):1629-39. PubMed ID: 15697318
    [Abstract] [Full Text] [Related]

  • 12. Comparison of properties of Aib-rich peptides in crystal and solution: a molecular dynamics study.
    Yu H, Ramseier M, Bürgi R, van Gunsteren WF.
    Chemphyschem; 2004 May 17; 5(5):633-41. PubMed ID: 15179715
    [Abstract] [Full Text] [Related]

  • 13. 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 17; 29(12):1930-44. PubMed ID: 18366016
    [Abstract] [Full Text] [Related]

  • 14. Cutoff size need not strongly influence molecular dynamics results for solvated polypeptides.
    Beck DA, Armen RS, Daggett V.
    Biochemistry; 2005 Jan 18; 44(2):609-16. PubMed ID: 15641786
    [Abstract] [Full Text] [Related]

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  • 16. Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.
    Koca J, Zhan CG, Rittenhouse RC, Ornstein RL.
    J Comput Chem; 2003 Feb 18; 24(3):368-78. PubMed ID: 12548728
    [Abstract] [Full Text] [Related]

  • 17. Validating a strategy for molecular dynamics simulations of cyclodextrin inclusion complexes through single-crystal X-ray and NMR experimental data: a case study.
    Raffaini G, Ganazzoli F, Malpezzi L, Fuganti C, Fronza G, Panzeri W, Mele A.
    J Phys Chem B; 2009 Jul 09; 113(27):9110-22. PubMed ID: 19526998
    [Abstract] [Full Text] [Related]

  • 18. Study of conformational properties of a biologically active peptide of fibronectin by circular dichroism, NMR and molecular dynamics simulation.
    Abbate S, Barlati S, Colombi M, Fornili SL, Francescato P, Gangemi F, Lebon F, Longhi G, Manitto P, Recca T, Speranza G, Zoppi N.
    Phys Chem Chem Phys; 2006 Oct 28; 8(40):4668-77. PubMed ID: 17047765
    [Abstract] [Full Text] [Related]

  • 19. Synthesis and characterization of new ferrocene peptide conjugates.
    Drexler C, Milne M, Morgan E, Jennings M, Kraatz HB.
    Dalton Trans; 2009 Jun 14; (22):4370-8. PubMed ID: 19662315
    [Abstract] [Full Text] [Related]

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