α- β-, and γ-cyclodextrin dimers. Molecular modeling studies by molecular mechanics and molecular dynamics simulations

P. Bonnet, C. Jaime, L. Morin-Allory

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79 Citations (Scopus)

Abstract

The α-, β-, and γ-cyclodextrin (CyD) dimers have been studied by molecular mechanics (MM) and molecular dynamics (MD) calculations, and the relative stability of dimers and the involved molecular interactions have been determined. Three possible orientations were considered for the α-, β-, and γ-CyD dimers: the head-to-head, the head-to-tail, and the tail-to-tail. In vacuo MM calculations were used to obtain the most stable arrangements, and MD simulations were performed over all energy minima obtained for each dimer. Results from MD always show head-to-head orientation as the most stable as a result of the larger number of intermolecular hydrogen bonds present.
Original languageEnglish
Pages (from-to)689-692
JournalJournal of Organic Chemistry
Volume66
Issue number3
DOIs
Publication statusPublished - 9 Feb 2001

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