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  • 1
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Starburst-Dendrimere sind dreidimensionale, hoch geordnete oligomere und polymere Verbindungen, die ausgehend von kleinen Molekülen - „Initiatorkernen“ wie Ammoniak oder Pentaerythrit - durch eine sich ständig wiederholende Reaktionsfolge entstehen. Bei den Synthesen, bei denen Schutzgruppentechniken von entscheidender Bedeutung sind, werden diskrete Entwicklungsstufen - „Generationen“ - durchlaufen, deren Größe, Gestalt und Oberflächenchemie durch die Aufbauschritte und die Synthesebausteine kontrolliert werden können. Mit den Starburst-Dendrimeren und verwandten Verbindungen können einige Eigenschaften von Micellen und Liposomen nachgeahmt werden, aber auch solche von Biomakromolekülen und noch komplizierteren aber gleichfalls hoch geordneten Bausteinen biologischer Systeme. Vielerlei Anwendungen dieser neuen Verbindungsklasse sind denkbar, insbesondere im Bereich der Nachahmung großer Biomoleküle (Arzneimitteltransport, Impfstoffe). Dieser neue Zweig der „Supramolekularen Chemie“ dürfte der Organischen wie der Makromolekularen Chemie neue Impulse geben.
    Additional Material: 57 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly) and with number of CPUs (nearly linearly) in applications involving up to 107 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. © 1997 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1365-1370 
    ISSN: 0192-8651
    Keywords: Ewald ; van der Wares ; Coulomb ; periodic summary conditions ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.   © 1997 by John Wiley & Sons, Inc.   J Comput Chem 18: 1365-1370, 1997
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 0570-0833
    Keywords: Polymers ; Starburst dendrimers ; Dendrimers ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Starburst dendrimers are three-dimensional, highly ordered oligomeric and polymeric compounds formed by reiterative reaction sequences starting from smaller molecules - “initiator cores” such as ammonia or pentaerythritol. Protecting group strategies are crucial in these syntheses, which proceed via discrete “Aufbau” stages referred to as generations. Critical molecular design parameters (CMDPs) such as size, shape, and surface chemistry may be controlled by the reactions and synthetic building blocks used. Starburst dendrimers can mimic certain properties of micelles and liposomes and even those of biomolecules and the still more complicated, but highly organized, building blocks of biological systems. Numerous applications of these compounds are conceivable, particularly in mimicking the functions of large biomolecules as drug carriers and immunogens. This new branch of “supramolecular chemistry” should spark new developments in both organic and macromolecular chemistry.
    Additional Material: 58 Ill.
    Type of Medium: Electronic Resource
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