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Quantenmechanische Konformationsanalyse von Inositolen by Nazia Siddiqui

Quantenmechanische Konformationsanalyse von Inositolen

by Nazia Siddiqui , Saleem Javed
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Book cover type: Paperback
  • ISBN13: 9786207955879
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Verlag Unser Wissen
  • Publisher Imprint: Verlag Unser Wissen
  • Publication Date:
  • Pages: 64
  • Original Price: GBP 48.0
  • Language: German
  • Edition: N/A
  • Item Weight: 105 grams
  • BISAC Subject(s): Chemistry / Physical & Theoretical

Biomoleküle sind entscheidende molekulare Bestandteile biologischer Systeme, die für verschiedene Funktionen verantwortlich sind. Diese Funktionen sind eng mit ihren Konformationspräferenzen verknüpft. Die in diesem Buch untersuchten Inositole stellen einfache Modellsysteme dar, bei denen theoretische Vorhersagen und ihre experimentelle Validierung leicht durchgeführt werden können. In diesem Buch werden die Konformation, die Struktur, die Stabilität und die Wasserstoffbrückenbindungen von Inositolen und Dipeptiden mit Hilfe von Berechnungsmethoden untersucht. Dieses Buch besteht aus drei Kapiteln. Kapitel 1 gibt eine kurze Einführung in die verwendeten theoretischen Methoden und die in diesem Buch untersuchten molekularen Systeme. Kapitel 2 gibt einen kurzen Überblick über die in dieser Arbeit verwendeten theoretischen Methoden. Hier werden die Dichtefunktionaltheorie (DFT), die Moller-Plesset-Störungstheorie (MP2), die implizite Solvatationsmethode (hauptsächlich das polarisierbare Kontinuumsmodell (PCM)) und der Molecular Tailoring Approach (MTA) kurz erläutert. In Kapitel 3 werden verschiedene ab initio Berechnungen unter Verwendung der Dichtefunktionaltheorie (DFT), der Moller-Plesset-Störungstheorie zweiter Ordnung (MP2) und des selbstkonsistenten Reaktionsfeldes (SCRF) vorgestellt.

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