Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules
Author
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-05-22
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Alvira, E.. 2017. Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules. Journal of Chemistry،Vol. 2017, no. 2017, pp.1-9.
https://search.emarefa.net/detail/BIM-1172264
Modern Language Association (MLA)
Alvira, E.. Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules. Journal of Chemistry No. 2017 (2017), pp.1-9.
https://search.emarefa.net/detail/BIM-1172264
American Medical Association (AMA)
Alvira, E.. Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules. Journal of Chemistry. 2017. Vol. 2017, no. 2017, pp.1-9.
https://search.emarefa.net/detail/BIM-1172264
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1172264