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Modélisation Moléculaire Des Complexes Neurotransmetteur Cyclodextrine by Collectif

Modélisation Moléculaire Des Complexes Neurotransmetteur Cyclodextrine

by Collectif
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Book cover type: Paperback
  • ISBN13: 9783841670335
  • Binding: Paperback
  • Subject: N/A
  • Publisher: Omniscriptum
  • Publisher Imprint: Omniscriptum
  • Publication Date:
  • Pages: 144
  • Original Price: GBP 40.0
  • Language: French
  • Edition: N/A
  • Item Weight: 223 grams
  • BISAC Subject(s): Chemistry / General

Dans ce travail, nous avons étudié la complexation de molécules neurotransmetteurs (les catécholamines DA, NA et A et la sérotonine (S) ainsi que l'acide ascorbiques AA) avec la β-cyclodextrine via la méthode ONIOM. Le minimum préliminaire obtenu par la méthode semi empirique PM6 subit une optimisation par la méthode hybride QM/QM' avec différentes fonctionnelles appartenant à la méta-GGA et DFT-D. La méthode WB97X-D s'est avérée la fonctionnelle la plus performante dans le calcul des énergies de complexation et de déformation. L'influence de différentes propriétés électroniques et stériques des neurotransmetteurs et de leurs complexes d'inclusion sur la stabilité de ces derniers a été examinée par régression linéaire. Une bonne corrélation a été trouvée entre l'énergie de complexation et les énergies HOMO et LUMO.

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