The ejection of a single polymer chain out of confinement is a ubiquitous phenomenon in various engineering and biological processes. A virus, for example, ejects a DNA from its viral capsid to a host cell in order to infect the host. The ejection of a polymer chain is often relatively fast such that the polymer hardly relaxes its conformation and stays in nonequilibrium states during the ejection. However, the effects of the nonequilibrium conformation on the ejection process still remain unanswered, especially when a complicated conformation such as a knot exists. In this study, we employ a generic coarse-grained model and perform extensive molecular simulations to investigate how the knot and its conformational relaxation would affect the kinetics of the ejection process. We find that the ejection becomes slower by a factor of nine or more when the polymer chain forms a knot conformation inside the confinement. The knot conformation makes the polymer chain highly tensed, thus hindering the polymer from being pulled from the capsid. In order to investigate the effect of the knot and its conformational relaxation systematically, we tune the molecular parameters of the polymer chain and control the degree of relaxation of the knot conformation. The relaxation of the knot conformation facilitates the ejection process significantly.
Skip Nav Destination
,
,
Article navigation
7 August 2019
Research Article|
August 01 2019
The effects of a knot and its conformational relaxation on the ejection of a single polymer chain from confinement Available to Purchase
Chung Bin Park
;
Chung Bin Park
Department of Chemistry, Sogang University
, Seoul 04107, South Korea
Search for other works by this author on:
Seulki Kwon
;
Seulki Kwon
Department of Chemistry, Sogang University
, Seoul 04107, South Korea
Search for other works by this author on:
Bong June Sung
Bong June Sung
a)
Department of Chemistry, Sogang University
, Seoul 04107, South Korea
Search for other works by this author on:
Chung Bin Park
Seulki Kwon
Bong June Sung
a)
Department of Chemistry, Sogang University
, Seoul 04107, South Korea
a)
Electronic mail: [email protected]
J. Chem. Phys. 151, 054901 (2019)
Article history
Received:
May 17 2019
Accepted:
July 09 2019
Citation
Chung Bin Park, Seulki Kwon, Bong June Sung; The effects of a knot and its conformational relaxation on the ejection of a single polymer chain from confinement. J. Chem. Phys. 7 August 2019; 151 (5): 054901. https://doi.org/10.1063/1.5110428
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
Diffusion of knots in nanochannel-confined DNA molecules
J. Chem. Phys. (May 2023)
The effects of the shape of a capsid on the ejection rate of a single polymer chain through a nanopore
J. Chem. Phys. (April 2023)
Communication: A comparison between the solution properties of knotted ring and star polymers
J. Chem. Phys. (October 2018)
The breakdown of the local thermal equilibrium approximation for a polymer chain during packaging
J. Chem. Phys. (May 2019)
Effect of simple shear on knotted polymer coils and globules
J. Chem. Phys. (December 2024)