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102 related items for PubMed ID: 19058882

  • 1. Computational modeling and surface plasmon resonance analyses in the assessment of peptide ligands interacting with fibrin gamma(312-324) epitope.
    Massarelli I, Bianucci AM, Chiellini F, Eidelman C, Chiellini E.
    Eur J Med Chem; 2009 May; 44(5):2128-34. PubMed ID: 19058882
    [Abstract] [Full Text] [Related]

  • 2. FURSMASA: a new approach to rapid scoring functions that uses a MD-averaged potential energy grid and a solvent-accessible surface area term with parameters GA fit to experimental data.
    Pearlman DA, Rao BG, Charifson P.
    Proteins; 2008 May 15; 71(3):1519-38. PubMed ID: 18300249
    [Abstract] [Full Text] [Related]

  • 3. Binding of antifusion peptides with HIVgp41 from molecular dynamics simulations: quantitative correlation with experiment.
    Strockbine B, Rizzo RC.
    Proteins; 2007 May 15; 67(3):630-42. PubMed ID: 17335007
    [Abstract] [Full Text] [Related]

  • 4. On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.
    Levy RM, Zhang LY, Gallicchio E, Felts AK.
    J Am Chem Soc; 2003 Aug 06; 125(31):9523-30. PubMed ID: 12889983
    [Abstract] [Full Text] [Related]

  • 5. Identification of selective ligands for human fibrin recognition using high-throughput docking.
    Massarelli I, Imbriani M, Chiellini F, Chiellini E, Bianucci AM.
    J Mol Recognit; 2011 Aug 06; 24(5):824-32. PubMed ID: 21812056
    [Abstract] [Full Text] [Related]

  • 6. Scoring binding affinity of multiple ligands using implicit solvent and a single molecular dynamics trajectory: application to influenza neuraminidase.
    Bonnet P, Bryce RA.
    J Mol Graph Model; 2005 Oct 06; 24(2):147-56. PubMed ID: 16098779
    [Abstract] [Full Text] [Related]

  • 7. FACTS: Fast analytical continuum treatment of solvation.
    Haberthür U, Caflisch A.
    J Comput Chem; 2008 Apr 15; 29(5):701-15. PubMed ID: 17918282
    [Abstract] [Full Text] [Related]

  • 8. Design of highly specific ligands of fibrin for therapeutic applications.
    Bianucci AM, Massarelli I, Chiellini F, Eidelman C, Chiellini E.
    J Biomater Sci Polym Ed; 2004 Apr 15; 15(9):1203-22. PubMed ID: 15503635
    [Abstract] [Full Text] [Related]

  • 9. Theoretical calculation of the binding free energies for pyruvate dehydrogenase E1 binding with ligands.
    Xiong Y, Li Y, He H, Zhan CG.
    Bioorg Med Chem Lett; 2007 Sep 15; 17(18):5186-90. PubMed ID: 17644334
    [Abstract] [Full Text] [Related]

  • 10. The thermodynamics of protein-ligand interaction and solvation: insights for ligand design.
    Olsson TS, Williams MA, Pitt WR, Ladbury JE.
    J Mol Biol; 2008 Dec 26; 384(4):1002-17. PubMed ID: 18930735
    [Abstract] [Full Text] [Related]

  • 11. Protein-ligand binding free energy calculation by the Smooth Reaction Path Generation (SRPG) Method.
    Fukunishi Y, Mitomo D, Nakamura H.
    J Chem Inf Model; 2009 Aug 26; 49(8):1944-51. PubMed ID: 19807195
    [Abstract] [Full Text] [Related]

  • 12. Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.
    Sadiq SK, Wright D, Watson SJ, Zasada SJ, Stoica I, Coveney PV.
    J Chem Inf Model; 2008 Sep 26; 48(9):1909-19. PubMed ID: 18710212
    [Abstract] [Full Text] [Related]

  • 13. The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.
    He X, Zhang JZ.
    J Chem Phys; 2006 May 14; 124(18):184703. PubMed ID: 16709127
    [Abstract] [Full Text] [Related]

  • 14. Calculation of absolute ligand binding free energy to a ribosome-targeting protein as a function of solvent model.
    Lee MS, Olson MA.
    J Phys Chem B; 2008 Oct 23; 112(42):13411-7. PubMed ID: 18821791
    [Abstract] [Full Text] [Related]

  • 15. Calculation of ligand-nucleic acid binding free energies with the generalized-born model in DOCK.
    Kang X, Shafer RH, Kuntz ID.
    Biopolymers; 2004 Feb 05; 73(2):192-204. PubMed ID: 14755577
    [Abstract] [Full Text] [Related]

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  • 20. Grand canonical free-energy calculations of protein-ligand binding.
    Clark M, Meshkat S, Wiseman JS.
    J Chem Inf Model; 2009 Apr 05; 49(4):934-43. PubMed ID: 19309088
    [Abstract] [Full Text] [Related]

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