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198 related items for PubMed ID: 18651725

  • 1. A comprehensive conformational analysis of bullacin B, a potent inhibitor of complex I. Molecular dynamics simulations and ab initio calculations.
    Bombasaro JA, Masman MF, Santágata LN, Freile ML, Rodríguez AM, Enriz RD.
    J Phys Chem A; 2008 Aug 14; 112(32):7426-38. PubMed ID: 18651725
    [Abstract] [Full Text] [Related]

  • 2. Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononane.
    Suvire FD, Santagata LN, Bombasaro JA, Enriz RD.
    J Comput Chem; 2006 Jan 30; 27(2):188-202. PubMed ID: 16323160
    [Abstract] [Full Text] [Related]

  • 3. Synthesis of murisolin, (15R, 16R, 19R, 20S)-murisolin A, and (15R, 16R, 19S, 20S)-16,19-cis-murisolin and their inhibitory action with bovine heart mitochondrial complex I.
    Hattori Y, Kimura Y, Moroda A, Konno H, Abe M, Miyoshi H, Goto T, Makabe H.
    Chem Asian J; 2006 Dec 18; 1(6):894-904. PubMed ID: 17441133
    [Abstract] [Full Text] [Related]

  • 4. Synthesis and inhibition mechanism of Delta lac-acetogenins, a novel type of inhibitor of bovine heart mitochondrial complex I.
    Ichimaru N, Murai M, Abe M, Hamada T, Yamada Y, Makino S, Nishioka T, Makabe H, Makino A, Kobayashi T, Miyoshi H.
    Biochemistry; 2005 Jan 18; 44(2):816-25. PubMed ID: 15641810
    [Abstract] [Full Text] [Related]

  • 5. Synthesis of (4R,15R,16R,21S)- and (4R,15S,16S,21S)-rollicosin, squamostolide, and their inhibitory action with bovine heart mitochondrial complex I.
    Makabe H, Kimura Y, Higuchi M, Konno H, Murai M, Miyoshi H.
    Bioorg Med Chem; 2006 May 01; 14(9):3119-30. PubMed ID: 16431114
    [Abstract] [Full Text] [Related]

  • 6. Binding interaction analysis of the active site and its inhibitors for neuraminidase (N1 subtype) of human influenza virus by the integration of molecular docking, FMO calculation and 3D-QSAR CoMFA modeling.
    Zhang Q, Yang J, Liang K, Feng L, Li S, Wan J, Xu X, Yang G, Liu D, Yang S.
    J Chem Inf Model; 2008 Sep 01; 48(9):1802-12. PubMed ID: 18707092
    [Abstract] [Full Text] [Related]

  • 7. Tucumanin, a beta-hydroxy-gamma-lactone bistetrahydrofuranic acetogenin from Annona cherimolia, is a potent inhibitor of mitochondrial complex I.
    Barrachina I, Neske A, Granell S, Bermejo A, Chahboune N, El Aouad N, Alvarez O, Bardon A, Zafra-Polo MC.
    Planta Med; 2004 Sep 01; 70(9):866-8. PubMed ID: 15503356
    [Abstract] [Full Text] [Related]

  • 8. Structure-actvity relationship of nitric oxide synthase inhibitors: a theoretical approach.
    Morales ME, Santillán MB, Jáuregui EA, Ciuffo GM.
    Cell Mol Biol (Noisy-le-grand); 2002 Jul 01; 48(5):547-55. PubMed ID: 12146711
    [Abstract] [Full Text] [Related]

  • 9. Heterocyclic analogues of squamocin as inhibitors of mitochondrial complex I. On the role of the terminal lactone of annonaceous acetogenins.
    Duval RA, Lewin G, Peris E, Chahboune N, Garofano A, Dröse S, Cortes D, Brandt U, Hocquemiller R.
    Biochemistry; 2006 Feb 28; 45(8):2721-8. PubMed ID: 16489765
    [Abstract] [Full Text] [Related]

  • 10. Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations.
    Ono S, Kuroda M, Higo J, Nakajima N, Nakamura H.
    J Comput Chem; 2002 Mar 28; 23(4):470-6. PubMed ID: 11908083
    [Abstract] [Full Text] [Related]

  • 11. Essential structural features of acetogenins: role of hydroxy groups adjacent to the bis-THF rings.
    Abe M, Kenmochi A, Ichimaru N, Hamada T, Nishioka T, Miyoshi H.
    Bioorg Med Chem Lett; 2004 Feb 09; 14(3):779-82. PubMed ID: 14741288
    [Abstract] [Full Text] [Related]

  • 12. Experimental/theoretical electrostatic properties of a styrylquinoline-type HIV-1 integrase inhibitor and its progenitors.
    Firley D, Courcot B, Gillet JM, Fraisse B, Zouhiri F, Desmaële D, d'Angelo J, Ghermani NE.
    J Phys Chem B; 2006 Jan 12; 110(1):537-47. PubMed ID: 16471566
    [Abstract] [Full Text] [Related]

  • 13. An exhaustive conformational analysis of N-acetyl-L-cysteine-N-methylamide. Identification of the complete set of interconversion pathways on the ab initio and DFT potential energy hypersurface.
    Bombasaro JA, Zamora MA, Baldoni HA, Enriz RD.
    J Phys Chem A; 2005 Feb 10; 109(5):874-84. PubMed ID: 16838959
    [Abstract] [Full Text] [Related]

  • 14. Synthesis, determination of the absolute configuration of tonkinelin, and inhibitory action with bovine heart mitochondrial complex I.
    Hattori Y, Konno H, Abe M, Miyoshi H, Goto T, Makabe H.
    Bioorg Med Chem; 2007 Apr 15; 15(8):3026-31. PubMed ID: 17321744
    [Abstract] [Full Text] [Related]

  • 15. Synthesis and mitochondrial complex I inhibition of dihydroxy-cohibin A, non-THF annonaceous acetogenin analogue.
    Konno H, Hiura N, Makabe H, Abe M, Miyoshi H.
    Bioorg Med Chem Lett; 2004 Feb 09; 14(3):629-32. PubMed ID: 14741257
    [Abstract] [Full Text] [Related]

  • 16. Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.
    Arul Murugan N, Chandra Jha P, Agren H.
    Phys Chem Chem Phys; 2009 Aug 14; 11(30):6482-9. PubMed ID: 19809680
    [Abstract] [Full Text] [Related]

  • 17. Synthesis and inhibitory action of novel acetogenin mimics with bovine heart mitochondrial complex I.
    Hamada T, Ichimaru N, Abe M, Fujita D, Kenmochi A, Nishioka T, Zwicker K, Brandt U, Miyoshi H.
    Biochemistry; 2004 Mar 30; 43(12):3651-8. PubMed ID: 15035635
    [Abstract] [Full Text] [Related]

  • 18. First principle computational study on the full conformational space of L-proline diamides.
    Sahai MA, Kehoe TA, Koo JC, Setiadi DH, Chass GA, Viskolcz B, Penke B, Pai EF, Csizmadia IG.
    J Phys Chem A; 2005 Mar 24; 109(11):2660-79. PubMed ID: 16833573
    [Abstract] [Full Text] [Related]

  • 19. The effect of electron correlation on the conformational space of melatonin.
    Csontos J, Kálmán P, Tasi G, Kálmán M, Murphy RF, Lovas S.
    J Comput Chem; 2008 Jul 15; 29(9):1466-71. PubMed ID: 18270961
    [Abstract] [Full Text] [Related]

  • 20. Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations.
    Valdés H, Reha D, Hobza P.
    J Phys Chem B; 2006 Mar 30; 110(12):6385-96. PubMed ID: 16553458
    [Abstract] [Full Text] [Related]


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