메뉴 건너뛰기




Volumn 44, Issue 3, 2004, Pages 1024-1030

SCSA code: Applications on the cyclopeptide renieramide

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; CONFORMATIONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; QUANTUM THEORY; SOLVENTS;

EID: 2942702316     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci034258v     Document Type: Article
Times cited : (12)

References (46)
  • 2
    • 0035819333 scopus 로고    scopus 로고
    • NMR spectroscopic and theoretical evidence for the helical structure of the liquid crystal polymer obtained by polycondensation reaction between 3,3-bis(chloromethyl)oxetane and bisphenol A
    • Mahieu, J.; Elass, A.; Surpateanu, G.; Vergoten, G. NMR Spectroscopic and Theoretical Evidence for the Helical Structure of the Liquid Crystal Polymer obtained by Polycondensation Reaction between 3,3-bis(chloromethyl)oxetane and bisphenol A. J. Mol. Struct. 2001, 559, 89-98.
    • (2001) J. Mol. Struct. , vol.559 , pp. 89-98
    • Mahieu, J.1    Elass, A.2    Surpateanu, G.3    Vergoten, G.4
  • 3
    • 0037009298 scopus 로고    scopus 로고
    • Structural physico-chemistry of cellulose macromolecules. Vibrational spectra and structure of cellulose
    • Zhbankov, R. G.; Firsov, S. P.; Buslov, D. K.; Nikonenko, N. A.; Marchewka, M. K.; Ratajczak, H. Structural Physico-Chemistry of Cellulose Macromolecules. Vibrational Spectra and Structure of Cellulose. J. Mol. Struct. 2002, 614, 117-125.
    • (2002) J. Mol. Struct. , vol.614 , pp. 117-125
    • Zhbankov, R.G.1    Firsov, S.P.2    Buslov, D.K.3    Nikonenko, N.A.4    Marchewka, M.K.5    Ratajczak, H.6
  • 4
    • 0037389128 scopus 로고    scopus 로고
    • NMR spectrescopy, and conformational analysis of α-dimethylsilyl esters
    • Kaimakliotis, C.; Arthanari, H.; Fry,A. J. Synthesis, NMR Spectrescopy, and Conformational Analysis of α-dimethylsilyl Esters. J. Organomet. Chem. 2003, 671, 126-130.
    • (2003) J. Organomet. Chem. , vol.671 , pp. 126-130
    • Kaimakliotis, C.1    Arthanari, H.2    Synthesis, F.J.3
  • 5
    • 0029565530 scopus 로고
    • Conformational analysis of nonsulfonylurea hypoglycemic agents of the meglitinide family
    • Lins, L.; Brasseur, R.; Malaisse, W. J. Conformational Analysis of nonsulfonylurea Hypoglycemic Agents of the meglitinide Family. Biochem. Pharmacol. 1995, 50, 1879-1884.
    • (1995) Biochem. Pharmacol. , vol.50 , pp. 1879-1884
    • Lins, L.1    Brasseur, R.2    Malaisse, W.J.3
  • 7
    • 0032898917 scopus 로고    scopus 로고
    • Conformational analysis of the hydrophobic peptide alphasl-casein(136- 196)
    • Alaimo, M. H.; Farrell Jr H. M.; Germann, M. W. Conformational Analysis of the Hydrophobic Peptide alphasl-casein(136-196). Biochim. Biophys. Acta 1999, 1431, 410-420.
    • (1999) Biochim. Biophys. Acta , vol.1431 , pp. 410-420
    • Alaimo, M.H.1    Farrell Jr., H.M.2    Germann, M.W.3
  • 8
    • 84962423883 scopus 로고    scopus 로고
    • Isomerism of (π-1,3dimethylallyl)-(phosphinooxazoline)Pd complexes: A comparison between experiment and theory
    • Vazquez, J.; Goldfuss, B.; Helmchem, G. Isomerism of (π-1, 3dimethylallyl)-(phosphinooxazoline)Pd Complexes: a Comparison between Experiment and Theory. J. Organomet. Chem. 2002, 641, 67-70.
    • (2002) J. Organomet. Chem. , vol.641 , pp. 67-70
    • Vazquez, J.1    Goldfuss, B.2    Helmchem, G.3
  • 9
    • 0242572620 scopus 로고    scopus 로고
    • Asymmetric synthesis of (S)-alkylamines via reductive transamination of ketones over carbon-supported palladium catalysts
    • G̈b̈l̈s, S.; Tfirst, E.; Margitfalvi, J. L.; Hayes,K. S. Asymmetric Synthesis of (S)-alkylamines via Reductive Transamination of Ketones over Carbon-Supported Palladium Catalysts. J. Mol. Catal. A: Chem. 1999, 146, 129-138.
    • (1999) J. Mol. Catal. A: Chem. , vol.146 , pp. 129-138
    • G̈b̈l̈s, S.1    Tfirst, E.2    Margitfalvi, J.L.3    Hayes, K.S.4
  • 10
    • 0343990048 scopus 로고    scopus 로고
    • Selectivity of lipases: Conformational analysis of suggested intermediates in ester hydrolysis of chiral primary and secondary alcohols
    • Zuegg, J.; Hönig, H.; Schrag, J. D.; Cygler, M. Selectivity of lipases: Conformational Analysis of Suggested Intermediates in Ester Hydrolysis of Chiral Primary and Secondary Alcohols. J. Mol. Catal. B: Enzym. 1997, 3, 83-98.
    • (1997) J. Mol. Catal. B: Enzym. , vol.3 , pp. 83-98
    • Zuegg, J.1    Hönig, H.2    Schrag, J.D.3    Cygler, M.4
  • 11
  • 12
    • 0035915338 scopus 로고    scopus 로고
    • Fully flexible low-mode docking: Application to induced fit in HIV integrase
    • Keseru, G. M.; Kolossváry, I. Fully Flexible Low-Mode Docking: Application to Induced Fit in HIV Integrase. J. Am. Chem. Soc. 2001, 123, 12708-12709.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 12708-12709
    • Keseru, G.M.1    Kolossváry, I.2
  • 13
    • 0034317160 scopus 로고    scopus 로고
    • QM/MM study of theconformational equilibria in the chorismate mutase active site. The role of the enzymatic deformation energy contribution
    • Martý, S.; Andrés, J.; Moliner, V.; Silla, E.; Tunon, I.; Bertrán A J. QM/MM Study of theConformational Equilibria in the Chorismate Mutase Active Site. The Role of the Enzymatic Deformation Energy Contribution. J. Phys. Chem. B 2000, 104, 11308-11315.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 11308-11315
    • Martý, S.1    Andrés, J.2    Moliner, V.3    Silla, E.4    Tunon, I.5    Bertrán, A.J.6
  • 14
    • 5244245983 scopus 로고
    • Correlation of reaction rates. "Hammond postulate"
    • Hammond, G. S. A Correlation of Reaction Rates. "Hammond Postulate". J. Am. Chem. Soc. 1955, 77, 7, 334-338. Leffler, J. E.; Grunwald E. Rates and Equilibria of Organic Reaction; Wiley : New York, 1963; p 128.
    • (1955) J. Am. Chem. Soc. , vol.77 , Issue.7 , pp. 334-338
    • Hammond, G.S.A.1
  • 16
    • 0000456442 scopus 로고    scopus 로고
    • Determination of the relative stereochemistry of flexible organic compounds by ab initio methods: Conformational analysis and boltzmann-averaged GIAO 13C NMR chemical shifts
    • Barone, G.; Duca, D.; Silvestri, A.; Gomez-Paloma L.; Riccio, R.; Bifulco, G. Determination of the Relative Stereochemistry of Flexible Organic Compounds by ab initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts. Chem. Eur. J. 2002, 8, 3240-3245.
    • (2002) Chem. Eur. J. , vol.8 , pp. 3240-3245
    • Barone, G.1    Duca, D.2    Silvestri, A.3    Gomez-Paloma, L.4    Riccio, R.5    Bifulco, G.6
  • 17
    • 0037191875 scopus 로고    scopus 로고
    • Monte carlo-quantum mechanics study of the solvent-induced spectral shift and the specific role of hydrogen bonds in the conformational equilibrium of furfural in water
    • Rivelino, R.; Coutinho, K.; Canuto, S. A Monte Carlo-Quantum Mechanics Study of the Solvent-Induced Spectral Shift and the Specific Role of Hydrogen Bonds in the Conformational Equilibrium of Furfural in Water. J. Phys. Chem. B. 2002, 106, 12317-12322.
    • (2002) J. Phys. Chem. B. , vol.106 , pp. 12317-12322
    • Rivelino, R.1    Coutinho, K.2    Canuto, S.A.3
  • 18
    • 0037450395 scopus 로고    scopus 로고
    • Calculation of circular dichroism spectra of michellamines A and C, based on a complete conformational analysis
    • Bringmann, G.; Gulden, K. P.; Busemann, S. Calculation of Circular Dichroism Spectra of Michellamines A and C, Based on a Complete Conformational Analysis. Tetrahedron 2003, 59, 1245-1253.
    • (2003) Tetrahedron , vol.59 , pp. 1245-1253
    • Bringmann, G.1    Gulden, K.P.2    Busemann, S.3
  • 19
  • 20
    • 84961980693 scopus 로고    scopus 로고
    • An NMR and quantum-mechanical investigation of tetrahydrofuran solvent effects on the conformational equilibria of 1,4-butanedioic acid and Its salts
    • Kent, D. R. IV; Petterson, K. A.; Gregoire, F.; Snyder-Frey, E.; Hanely, L. J.; Muller, R. P.; Goddard, W. A. III; Roberts, J. D. An NMR and Quantum-Mechanical Investigation of Tetrahydrofuran Solvent Effects on the Conformational Equilibria of 1,4-Butanedioic Acid and Its Salts. J. Am. Chem. Soc. 2002, 124, 4481-4486.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 4481-4486
    • Kent IV, D.R.1    Petterson, K.A.2    Gregoire, F.3    Snyder-Frey, E.4    Hanely, L.J.5    Muller, R.P.6    Goddard III, W.A.7    Roberts, J.D.8
  • 22
    • 0037038564 scopus 로고    scopus 로고
    • Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4- carboxypiperidine nitroxides
    • Saracino, G. A. A.; Tedeschi, A.; D'Errico, G.; Improta, R.; Franco, L.; Ruzzi, M.; Corvaia, C.; Barone, V. Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals: A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides. J. Phys. Chem. A 2002, 106, 10700-10706.
    • (2002) J. Phys. Chem. A , vol.106 , pp. 10700-10706
    • Saracino, G.A.A.1    Tedeschi, A.2    D'Errico, G.3    Improta, R.4    Franco, L.5    Ruzzi, M.6    Corvaia, C.7    Barone, V.8
  • 23
    • 84961974232 scopus 로고    scopus 로고
    • Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/ continuum solvent model
    • Langella, E.; Improta, R.; Barone, V. Conformational and Spectroscopic Analysis of the Tyrosyl Radical Dipeptide Analogue in the Gas Phase and in Aqueous Solution by a Density Functional/ Continuum Solvent Model. J. Am. Chem. Soc. 2002, 124, 11531-11540.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 11531-11540
    • Langella, E.1    Improta, R.2    Barone, V.3
  • 24
    • 0036429763 scopus 로고    scopus 로고
    • A new method for fast and accurate derivation of molecular conformations
    • Zhang M.; Kavraki, L. E. A New Method for Fast and Accurate Derivation of Molecular Conformations. J. Chem. Inf. Comput. Sci. 2002, 42, 64-70
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 64-70
    • Zhang, M.1    Kavraki, L.E.2
  • 25
    • 0011389749 scopus 로고    scopus 로고
    • Novel treatment of conformational flexibility using interval analysis
    • Szabó, Zs.; Vargyas, M.; Johnson, A. P. Novel Treatment of Conformational Flexibility Using Interval Analysis. J. Chem. Inf. Comput. Sci. 2000, 40, 339-346.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 339-346
    • Szabó, Zs.1    Vargyas, M.2    Johnson, A.P.3
  • 26
    • 0033603363 scopus 로고    scopus 로고
    • Conformational study of trans-cyclododecene by dynamic NMR Spectroscopy and computational methods
    • Pawar, D. M.; Davis, K. L.; Brown, B. L.; Smith, S. V.; Noe, E. A. Conformational Study of trans-cyclododecene by Dynamic NMR Spectroscopy and Computational Methods. J. Org. Chem. 1999, 64, 4580-4585.
    • (1999) J. Org. Chem. , vol.64 , pp. 4580-4585
    • Pawar, D.M.1    Davis, K.L.2    Brown, B.L.3    Smith, S.V.4    Noe, E.A.5
  • 27
  • 28
    • 0142236572 scopus 로고    scopus 로고
    • Low mode search. An efficient, automated computational method for conformational analysis: Application to cyclic and acyclic alkanes and cyclic peptides
    • Kolossváry, I.; Guida, W. C. Low Mode Search. An Efficient, Automated Computational Method for Conformational Analysis: Application to Cyclic and Acyclic Alkanes and Cyclic Peptides. J. Am. Chem. Soc. 1996, 118, 5011-5019.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 5011-5019
    • Kolossváry, I.1    Guida, W.C.2
  • 29
    • 0033746643 scopus 로고    scopus 로고
    • Structures of furanosides: A study of the conformational space of methyl α-dlyxofuranoside by density functional methods
    • Evdokimov, A. G.; Martin, J. M. L.; Kalb Gilboa, A. J. Structures of Furanosides: A Study of the Conformational Space of Methyl α- Dlyxofuranoside by Density Functional Methods. J. Phys. Chem. A 2000, 104, 5291-5297.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 5291-5297
    • Evdokimov, A.G.1    Martin, J.M.L.2    Kalb Gilboa, A.J.3
  • 30
    • 0035924874 scopus 로고    scopus 로고
    • Molecular mechanics and ab initio conformational analysis of 12-membered and 14-membered tetrathia-crown ethers
    • Bultinck, P.; Huyghebaert, A.; Van Alsenoy, C.; Goeminne, A.Molecular Mechanics and ab initio Conformational Analysis of 12-Membered and 14-Membered Tetrathia-Crown Ethers. J. Phys. Chem. A 2001, 105, 11266-11275.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 11266-11275
    • Bultinck, P.1    Huyghebaert, A.2    Van Alsenoy, C.3    Goeminne, A.4
  • 31
    • 0035846433 scopus 로고    scopus 로고
    • Theoretical conformational analysis of 1,3-dimethoxypropane and 14-Crown-4: Importance of stabilizing intramolecular interactions
    • Bultinck, P.; Van Alsenoy, C.; Goeminne,A. Theoretical Conformational Analysis of 1,3-Dimethoxypropane and 14-Crown-4: Importance of Stabilizing Intramolecular Interactions. J. Phys. Chem. A 2001, 105, 9203-9210.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9203-9210
    • Bultinck, P.1    Van Alsenoy, C.2    Goeminne, A.3
  • 32
    • 28944432266 scopus 로고    scopus 로고
    • Sarma searching the conformational space of cyclic molecules: A molecular mechanics and density functional theory study of 9-crown-3
    • Jagannadh, B. J. A. R. P. Sarma Searching the Conformational Space of Cyclic Molecules: A Molecular Mechanics and Density Functional Theory Study of 9-Crown-3. J. Phys. Chem. A 1999, 103, 10993-10997.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 10993-10997
    • Jagannadh, B.J.A.R.P.1
  • 33
    • 0001153382 scopus 로고    scopus 로고
    • Ab initio study of lowest-energy conformers of lewis X (Lex) trisaccharide
    • Csonka, G. I.; Sosa, C. P.; Csizmadia, I. G. ab initio Study of Lowest-Energy Conformers of Lewis X (Lex) Trisaccharide. J. Phys. Chem. A 2000, 104, 3381-3390.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 3381-3390
    • Csonka, G.I.1    Sosa, C.P.2    Csizmadia, I.G.3
  • 36
    • 0004107550 scopus 로고    scopus 로고
    • V ed.; Prentice Hall: Upper Saddle River, NJ
    • Levine, I. N. Quantum Chemistry, V ed.; Prentice Hall: Upper Saddle River, NJ, 2000, p 539.
    • (2000) Quantum Chemistry , pp. 539
    • Levine, I.N.1
  • 39
    • 0031853060 scopus 로고    scopus 로고
    • Protein dynamics from NMR
    • Kay, L. E. Protein Dynamics from NMR Nat. Struct. Bio. 1998, 5, 513-517.
    • (1998) Nat. Struct. Bio. , vol.5 , pp. 513-517
    • Kay, L.E.1
  • 40
    • 0031851289 scopus 로고    scopus 로고
    • New techniques in structural NMR - Anisotropic interaction
    • Prestgard, J. H. New Techniques in Structural NMR - Anisotropic Interaction Nat. Struct. Bio. 1998, 5, 517-522.
    • (1998) Nat. Struct. Bio. , vol.5 , pp. 517-522
    • Prestgard, J.H.1
  • 42
    • 0035840977 scopus 로고    scopus 로고
    • Complicated goings-on in metal-manipulated ring-opening of cyclobutene
    • Tantillo D. J.; Hoffmann R. Complicated Goings-On in Metal-Manipulated Ring-Opening of Cyclobutene J. Am. Chem. Soc., 2001, 123, 9855.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 9855
    • Tantillo, D.J.1    Hoffmann, R.2
  • 43
    • 84961985847 scopus 로고    scopus 로고
    • Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
    • Barone, V.; Cossi M. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. J. Phys. Chem. A 1998, 102, 1995-2001.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1995-2001
    • Barone, V.1    Cossi, M.2
  • 45
    • 5244265804 scopus 로고    scopus 로고
    • Three-dimensional shape-based searching of conformationally flexible compounds
    • Hahn, M. Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds. J. Chem. Inf. Comput. Sci. 1997, 37, 80-86.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 80-86
    • Hahn, M.1
  • 46
    • 0002260533 scopus 로고
    • Levine, R. D., Tribus, M., Eds.; MIT Press: Cambridge, MA
    • Jaynes, E. T. In The Maximum Entropy Formalism; Levine, R. D., Tribus, M., Eds.; MIT Press: Cambridge, MA, 1978; pp 15-118.
    • (1978) The Maximum Entropy Formalism , pp. 15-118
    • Jaynes, E.T.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.