Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex-Reference-Cited by-同舟云学术

Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex

Published:2017 Issue:2 Volume:19 Page:1431-1440
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Suárez Dimas¹²³⁴^ORCID,Díaz Natalia¹²³⁴

Affiliation:

1. Dpto. de Química Física y Analítica

2. Universidad de Oviedo

3. Oviedo

4. Spain

Abstract

The conformational entropies of cyclodextrins and of the β-CD/nabumetone complex are assessed by means of extensive MD simulations.

Funder

Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la Tecnología

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP06107A

Reference41 articles.

1. H. Dodziuk , in Cyclodextrins and Their Complexes, ed. H. Dodziuk, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006, pp. 1–30

2. Review: A History of Cyclodextrins

3. Closure of the Cavity in Permethylated Cyclodextrins through Glucose Inversion, Flipping, and Kinking

4. Effect of Peracylation of β-Cyclodextrin on the Molecular Structure and on the Formation of Inclusion Complexes: An X-ray Study

5. A conformational model of per-O-acetyl-cyclomaltoheptaose (-β-cyclodextrin) in solution: detection of partial inversion of glucopyranose units by NMR spectroscopy

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