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  • 1
    Electronic Resource
    Electronic Resource
    The Immunomodulatory Activity of Peptides Related to the DNA Contacting Loop of p53 Protein (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 318-324 
    Details
    ISSN: 1075-2617
    Keywords: p53 protein ; peptide immunomodulators ; TP5 analogues ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Taking into account the sequence homology existing between thymopoietin II and the DNA-binding domain of p53 protein, a series of octapeptides was synthesized, related to the wild p53 type protein as well as to its mutated forms, appearing in some human tumours. The wild type octapeptide has immunostimulative activity with regard to the humoral immune response, but is inactive in the cellular immune response. The mutated peptides of p53 differ in their immunomodulatory activity from the wild type octapeptide. The Ser5 analogue of the wild type peptide is a strong stimulant of the humoral immune response and enhances TNF-α production, while at the same time suppressing the cellular immune response. The data suggest that the mutations of p53, which favour tumour development and growth, may also change the immune activity of respective p53 fragments.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/psc.68
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  • 2
    Electronic Resource
    Electronic Resource
    Computer enumeration and generation of benzenoid hydrocarbons and identification of bay regions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 23-32 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer-oriented algorithm is developed for enumerating and generating all rigorously planar benzenoid hydrocarbons. An additional algorithm is also developed for identification and enumeration of carcinogenic bay regions. The results are reported for undisrupted benzenoid structures up to ten fused rings. The reported numbers of isomeric benzenoids do not agree with the results in the literature, because other authors included in their considerations some polyhexes which are not strictly planar structures (e.g., helicenes) or which represent rings of hexagons (e.g., circulenes). The reported results for enumeration of bay regions fully agree with those of Balasubramanian et al.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040105
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  • 3
    Electronic Resource
    Electronic Resource
    Treatment of multiexponential decay data by the method of zero determinantsAbstracted in Part from J. Szamosi's dissertation, The University of Texas at Arligton, 1983. (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 182-185 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The principles of a new method, the method of zero determinants, are described which can be used for the determination of the number of exponentials in accurate, multiexponential decay curves, as well as for the smoothing of multiexponential experimental data. It is based on the idea that the determinant of an overdetermined data matrix for accurate data is zero. The method is not limited by mathematical approximations, and thus uncovers the decay curve hidden in the data set.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050209
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio study of low-lying electronic states of the PF2 radical (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 346-350 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the X2B1 state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the 2A1 → X2B1 and 2A2 → X2B1 transitions, and radiative lifetimes for the 2A1 and 2A2 states are calculated based on the MRSDCI wave functions. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150309
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  • 5
    Electronic Resource
    Electronic Resource
    Properties of strong hydrogen-bonded systems. II. Ab initioSCF-MO study of the hydrogen bond between nitric acid and ammonia (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 417-419 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The hydrogen-bonded complex between nitric acid and ammonia molecules has been studied by the ab initio molecular orbital method using the 4-31G basis set. The calculated interaction energy for the complex (ΔE = -91.4 kJ mole-1) indicates that one is dealing with the strongest “nonionic” H-bonded complex considered hitherto by theoretical methods. Other properties of the hydrogen-bonded complex such as geometrical parameters, dipole moment, amount of charge transfer, and stretching force constants of the O—H and (OH)… N bonds are calculated and discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010413
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  • 6
    Electronic Resource
    Electronic Resource
    Physical chemistry on a microcomputer, by J.H. Noggle, Little, Brown and Co., Boston, 239 pp. price: $12.95 (1985) (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 761-761 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070609
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  • 7
    Electronic Resource
    Electronic Resource
    Yammp: Development of a molecular mechanics program using the modular programming method (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 455-470 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Molecular mechanics is a fast developing discipline with new methods and potential fields appearing every year. A versatile molecular mechanics program supports many methods and potential fields that make it unavoidably large. There are problems writing and maintaining large programs with traditional methods because of data and other dependencies. Modular programming provides a solution. A program is developed as a collection of highly independent modules containing only related data structures and procedures. These entities are isolated in the module and access to them is provided through a well-defined and controlled interface. The high degree of independence circumscribes programming errors. Most of all, it reduces the cost of revising the program as only a small part of the program needs to be read and understood for each revision. We implemented a molecular mechanics program, yammp, using the modular programming method. © 1993 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540140410
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  • 8
    Electronic Resource
    Electronic Resource
    Utilization of shape data in molecular mechanics using a potential based on spherical harmonic surfaces (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 190-199 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This article introduces a novel potential function that allows the use of topographical information in molecular modeling. Quantitative shape data are provided by techniques such as electron-microscopy-based three-dimensional image reconstruction for large macromolecular assemblies. Such data can provide important constraints for molecular mechanics. We represent topographical data by spherical harmonic surfaces, first used by Max and Getzoff21 for displaying molecular surfaces. A simple harmonic potential is used to constrain atoms within these spherical harmonic surfaces. This potential was implemented in the yammp molecular mechanics package.27 Implementation details and results of several test cases are discussed here. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150209
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