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  • Artikel  (11)
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  • Artikel: DFG Deutsche Nationallizenzen  (11)
  • Atomic, Molecular and Optical Physics  (8)
  • Trp fluorescence  (3)
  • 1990-1994  (11)
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  • Artikel  (11)
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  • Artikel: DFG Deutsche Nationallizenzen  (11)
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  • 1
    Digitale Medien
    Digitale Medien
    Eigenvector and eigenvalues of some special graphs. IV. Multilevel circulants (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 105-116 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A multilevel circulant is defined as a graph whose adjacency matrix has a certain block decomposition into circulant matrices. A general algebraic method for finding the eigenvectors and the eigenvalues of multilevel circulants is given. Several classes of graphs, including regular polyhedra, suns, and cylinders can be analyzed using this scheme.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410111
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Net signs of molecular graphs: Dependence of molecular structure (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 87-95 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The concept of internal connectivity associates to each eigenvector of the molecular graph a graph with signed edges. We show that the respective edge signs can be deduced without knowing the graph eigenvectors. The dependence of the edge signs on molecular structure is elucidated. The sign of an edge whose end vertices are νr and νs is found to be the result of separate interactions through all paths connecting the vertices νr and νs. The analysis of the edge signs is particularly simple in the case of acyclic systems. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560490204
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  • 3
    Digitale Medien
    Digitale Medien
    Energy transfer from tryptophan residues of proteins to 8-anilinonaphthalene-1-sulfonate (1994)
    Springer
    The protein journal 13 (1994), S. 635-640 
    Details
    ISSN: 1573-4943
    Schlagwort(e): Trp fluorescence ; energy transfer ; 8-anilinonaphthalene sulfonate
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The binding of the apolar fluorescent dye 8-anilinonaphthalene-1-sulfonate (ANS) to bovine serum albumin (BSA), phospholipase A2 (PLA2), ovalbumin, lysozyme, cobrotoxin and N-acetyltryptophanamide was used to assess the factors affecting the efficiency of energy transfer from Trp residues to the ANS molecule. We found that the efficiency of energy transfer from Trp residues to ANS was associated with the ability of proteins to enhance the ANS fluorescence. At the same molar concentration of protein, BSA enhanced ANS fluorescence most among these proteins; its Trp fluorescence was drastically quenched by the addition of ANS. Fluorescence enhancement of ANS in PLA2-ANS complex increased upon addition of Ca2+ or change of the buffer to acidicpH, resulting in a higher efficiency of energy transfer from Trp residues to ANS. There was limited ANS fluorescence enhancement with ovalbumin, lysozyme, cobrotoxin, and N-acetyltryptophanamide and a less efficient quenching in Trp fluorescence. The capabilities of proteins for binding with ANS correlated with the decrease in their Trp fluorescence being quenching by ANS. However, the microenvironment surrounding Trp residues of proteins did not affect the energy transfer. Based on these results, the factors that affected the energy transfer from Trp residues to ANS are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01890462
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  • 4
    Digitale Medien
    Digitale Medien
    Structural determinants of the intrinsic fluorescence emission in notexin and phospholipase A2 enzymes (1993)
    Springer
    The protein journal 12 (1993), S. 579-583 
    Details
    ISSN: 1573-4943
    Schlagwort(e): Notexin ; phospholipase A2 ; Trp fluorescence ; fluorescence quenching
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Fluorescence measurements of the homologous proteins, notexin and PLA2 enzymes fromNaja naja atra, Naja nigricollis, and Hemachatus haemachatus venoms, showed that the wavelength of maximum emission and the quantum yield of their intrinsic fluorescence emission spectra were different. To verify the factors which affected their fluorescence characteristics, the dynamics of tryptophan residues in those homologous proteins were studied by quenching with acrylamide, iodide, and cesium. The degrees of exposure of tryptophanyl groups in notexin and PLA2 enzymes assessed by acrylamide quenching were found to be the major factor that determined their fluorescence characteristics. However, the positively charged groups surrounding tryptophan residues of PLA2 enzymes fromN. naja atra andN. nigricollis venoms might affect the quantum yield of their fluorophores. Tryptophan residues of notexin were in an environment with less fluctuation, which did not allow free diffusion of ionic quencher. This might render its typtophan residues to fluoresce at a shorter wavelength. These results suggested that the structural determinants affecting the intrinsic fluorescence emission of homologous proteins can be easily assessed by quenching studies.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01025122
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  • 5
    Digitale Medien
    Digitale Medien
    The essentiality of B chain in stabilizing the structure of the A chain in β1-bungarotoxin fromBungarus multicinctus venom (1994)
    Springer
    The protein journal 13 (1994), S. 233-236 
    Details
    ISSN: 1573-4943
    Schlagwort(e): Snake venom ; Trp fluorescence ; Β 1-bungarotoxin ; role of the B chain
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The dynamic of Trp residue inΒ 1-bungarotoxin (gb 1-Bgt), the A chain ofΒ 1-Bgt and phospholipase A2 (PLA2) was assessed by fluorescence measurement. Acrylamide quenching studies showed that the exposure degree of the Trp in PLA2 is higher than the Trp inΒ 1-Bgt. The Trp ofΒ 1-Bgt had a higher accessibility for iodide, reflecting that the basic nature of the B chain might exert an attractive electrostatic force for iodide and increase the susceptibility of Trp in the A chain to iodide. Removal of the B chain ofΒ 1-Bgt did not significantly affect the exposure degree of Trp in the A chain. Alternatively, the polarity of the environment around the Trp and the hydrophobic character of ANS and substrate binding sites in the separated A chain changed. Measurement of Trp fluorescence with increasing temperature showed that the stability of structure ofΒ 1-Bgt was higher than those of the separated A chain and PLA2. These results suggest that the B chain might interact with the A chain and stabilize the conformation of the A chain inΒ 1-Bgt.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01891981
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  • 6
    Digitale Medien
    Digitale Medien
    Topological analysis of eigenvalues of particle in one- and two-dimensional simple quantal systems: Net sign approach (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 59-70 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Simple net sign analysis has been carried out for particle in one- and two-dimensional boxes and harmonic oscillators. The conclusion that no simple rule for the ordering of eigenvalues of two-dimensional systems can be drawn is conjectured. Cyclobutadiene, naphthalene, benz-cyclobutadiene, biphenylene, biphenyl, and p-terphenyl are found to behave topologically as particle in either type of potential. Benzene, anthracene, naphthacene, and pentacene are found to behave topologically as particle in a two-dimensional harmonic oscillator. This analysis provides the physical basis for the net sign approach in the signed graph theory.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560390108
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  • 7
    Digitale Medien
    Digitale Medien
    Applications of molecular dynamics simulations coupled with Harris functional approximation to argon (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 527-537 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We have demonstrated molecular dynamics simulations using a combination of the classical molecular dynamics with density functional theory for argon clusters. Three different molecular dynamics schemes, which differ in their treatment of the potential energy and forces, have been carried out. The first uses a Lennard-Jones potential. In the second, the potential is computed using the Harris functional, and in the third, a combination of Lennard-Jones and Harris functional potentials is used. In addition to direct examination of the trajectories, the velocity autocorrelation function and its power spectrum have been computed to demonstrate the agreement between these three methods. The present studies show that a scheme that used a combination of model potentials and density functional theory provides a very useful tool for the dynamics simulation of systems that contain some fragments in which the analytical model potentials are not available. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560490415
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  • 8
    Digitale Medien
    Digitale Medien
    Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 773-784 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The correlation of 2D conjugation and the nonlinear properties of a series of polycyclic aromatic compounds were studied by performing semiempirical calculations using the MOPAC package. For linear polyacenes, both linear and nonlinear properties are found to be increased as the number of six-membered rings increases. In general, the polarizabilities, 〈α〉, and second hyperpolarizabilities, 〈γ〉, are found to correlate very well with total resonance energies. In the case of first hyperpolarizabilities, 〈β〉, symmetry is the dominating factor. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560440508
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  • 9
    Digitale Medien
    Digitale Medien
    Quantum chemistry study on B14, B142-, and B14H142- (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 173-179 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The structure of B14, B142-, and B14H142- in octahedral symmetry has been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been analyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference between boron clusters and carbon clusters are also discussed. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560500302
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  • 10
    Digitale Medien
    Digitale Medien
    Simulation of diffusion-limited aggregation and reactions over its surfaces (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 339-352 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Modifications of Witten-Sander diffusion-limited aggregation (DLA) were proposed. Effects caused by releasing boundary shape, nonfixed seed, and rotating biased drift on the morphology of the resulting DLA were examined. The diffusion-limited reaction on surfaces of DLA were also studied by performing a multifractal scaling analysis. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560520209
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