Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules

Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules

The influence of the size, composition, and atomic distribution of linear guests on β-cyclodextrin inclusion complex formation is clarified by means of a molecular dynamics simulation at constant temperature. The intermolecular energy is modelled by a Lennard-Jones potential, where the molecular com...

Full description

Bibliographic Details
Main Author: E. Alvira
Format: Article
Language:English
Published: Hindawi Limited 2017-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2017/6907421
id doaj-b67bb4f78bd14ed782c8b7b9eecd24a9
record_format Article
spelling doaj-b67bb4f78bd14ed782c8b7b9eecd24a92020-11-24T22:32:26ZengHindawi LimitedJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/69074216907421Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear MoleculesE. Alvira0Departamento de Física, Universidad de La Laguna, La Laguna, 38206 Tenerife, SpainThe influence of the size, composition, and atomic distribution of linear guests on β-cyclodextrin inclusion complex formation is clarified by means of a molecular dynamics simulation at constant temperature. The intermolecular energy is modelled by a Lennard-Jones potential, where the molecular composition is represented by various parameters and by a continuum description of the guest and cavity walls. It is concluded that the parameters related to the atomic size require minimum values for the confinement of linear molecules inside the cavity. The isomer with optimal affinity for β-cyclodextrin as predicted by the free energy presents an asymmetrical molecular structure, and the position probability density shows that the isomer tends to insert the portion with largest atoms into the cavity, although the preferential binding site of the guest is not always located in regions of the host with maximum discriminatory power.http://dx.doi.org/10.1155/2017/6907421
collection DOAJ
language English
format Article
sources DOAJ
author E. Alvira
spellingShingle E. Alvira
Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
Journal of Chemistry
author_facet E. Alvira
author_sort E. Alvira
title Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
title_short Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
title_full Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
title_fullStr Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
title_full_unstemmed Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
title_sort molecular dynamics study of the factors influencing the β-cyclodextrin inclusion complex formation of the isomers of linear molecules
publisher Hindawi Limited
series Journal of Chemistry
issn 2090-9063
2090-9071
publishDate 2017-01-01
description The influence of the size, composition, and atomic distribution of linear guests on β-cyclodextrin inclusion complex formation is clarified by means of a molecular dynamics simulation at constant temperature. The intermolecular energy is modelled by a Lennard-Jones potential, where the molecular composition is represented by various parameters and by a continuum description of the guest and cavity walls. It is concluded that the parameters related to the atomic size require minimum values for the confinement of linear molecules inside the cavity. The isomer with optimal affinity for β-cyclodextrin as predicted by the free energy presents an asymmetrical molecular structure, and the position probability density shows that the isomer tends to insert the portion with largest atoms into the cavity, although the preferential binding site of the guest is not always located in regions of the host with maximum discriminatory power.
url http://dx.doi.org/10.1155/2017/6907421
work_keys_str_mv AT ealvira moleculardynamicsstudyofthefactorsinfluencingthebcyclodextrininclusioncomplexformationoftheisomersoflinearmolecules
_version_ 1725733977035112448

Similar Items