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Analisi conformazionale quantomeccanica degli inositoli by Siddiqui, Nazia

Analisi conformazionale quantomeccanica degli inositoli

by Nazia Siddiqui , Saleem Javed
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Book cover type: Paperback
  • ISBN13: 9786207955923
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Edizioni Sapienza
  • Publisher Imprint: Edizioni Sapienza
  • Publication Date:
  • Pages: 64
  • Original Price: GBP 48.0
  • Language: Italian
  • Edition: N/A
  • Item Weight: 105 grams
  • BISAC Subject(s): Chemistry / Physical & Theoretical

Le bio-molecole sono componenti molecolari cruciali dei sistemi biologici, responsabili di varie funzioni. Queste funzionalità sono intimamente legate alle loro preferenze conformazionali. Gli inositoli studiati in questo libro offrono sistemi modello semplicistici in cui la previsione teorica e la loro validazione sperimentale possono essere eseguite facilmente. Il presente libro utilizza approcci computazionali per studiare la conformazione, la struttura, la stabilità e i fattori di legame idrogeno degli inositoli e dei dipeptidi. Il libro si compone di tre capitoli. Il Capitolo 1 fornisce una breve introduzione ai metodi teorici utilizzati e ai sistemi molecolari studiati in questo libro. Il Capitolo 2 fornisce una breve panoramica dei metodi teorici impiegati nel presente lavoro. Viene presentata una spiegazione concisa della teoria funzionale della densità (DFT), della teoria delle perturbazioni di Moller-Plesset (MP2), del metodo implicito di solvatazione (principalmente il modello continuo polarizzabile (PCM)) e delle tecniche di approccio molecolare personalizzato (MTA). Nel Capitolo 3 vengono presentati vari calcoli ab initio utilizzando il funzionale di densità (DFT), la perturbazione di Moller-Plesset del secondo ordine (MP2) e il campo di reazione autoconsistente (SCRF).

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