Effect of knotting on polymer shapes and their enveloping ellipsoids.

Details

Serval ID
serval:BIB_EF24549906CD
Type
Article: article from journal or magazin.
Collection
Publications
Institution
Title
Effect of knotting on polymer shapes and their enveloping ellipsoids.
Journal
Journal of Chemical Physics
Author(s)
Millett K.C., Plunkett P., Piatek M., Rawdon E.J., Stasiak A.
ISSN
1089-7690[electronic], 0021-9606[linking]
Publication state
Published
Issued date
2009
Peer-reviewed
Oui
Volume
130
Number
16
Pages
165104
Language
english
Notes
Publication types: Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
Publication Status: ppublish
Abstract
We simulate freely jointed chains to investigate how knotting affects the overall shapes of freely fluctuating circular polymeric chains. To characterize the shapes of knotted polygons, we construct enveloping ellipsoids that minimize volume while containing the entire polygon. The lengths of the three principal axes of the enveloping ellipsoids are used to define universal size and shape descriptors analogous to the squared radius of gyration and the inertial asphericity and prolateness. We observe that polymeric chains forming more complex knots are more spherical and also more prolate than chains forming less complex knots with the same number of edges. We compare the shape measures, determined by the enveloping ellipsoids, with those based on constructing inertial ellipsoids and explain the differences between these two measures of polymer shape.
Keywords
Computer Simulation, Models, Molecular, Molecular Conformation, Polymers/chemistry
Pubmed
Web of science
Create date
18/11/2009 13:26
Last modification date
20/08/2019 17:16
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