Monte Carlo simulations of polyelectrolytes inside viral capsids
(2006) In Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 73(4).- Abstract
- Structural features of polyelectrolytes as single-stranded RNA or double-stranded DNA confined inside viral capsids and the thermodynamics of the encapsidation of the polyelectrolyte into the viral capsid have been examined for various polyelectrolyte lengths by using a coarse-grained model solved by Monte Carlo simulations. The capsid was modeled as a spherical shell with embedded charges and the genome as a linear jointed chain of oppositely charged beads, and their sizes corresponded to those of a scaled-down T=3 virus. Counterions were explicitly included, but no salt was added. The encapisdated chain was found to be predominantly located at the inner capsid surface, in a disordered manner for flexible chains and in a spool-like... (More)
- Structural features of polyelectrolytes as single-stranded RNA or double-stranded DNA confined inside viral capsids and the thermodynamics of the encapsidation of the polyelectrolyte into the viral capsid have been examined for various polyelectrolyte lengths by using a coarse-grained model solved by Monte Carlo simulations. The capsid was modeled as a spherical shell with embedded charges and the genome as a linear jointed chain of oppositely charged beads, and their sizes corresponded to those of a scaled-down T=3 virus. Counterions were explicitly included, but no salt was added. The encapisdated chain was found to be predominantly located at the inner capsid surface, in a disordered manner for flexible chains and in a spool-like structure for stiff chains. The distribution of the small ions was strongly dependent on the polyelectrolyte-capsid charge ratio. The encapsidation enthalpy was negative and its magnitude decreased with increasing polyelectrolyte length, whereas the encapsidation entropy displayed a maximum when the capsid and polyelectrolyte had equal absolute charge. The encapsidation process remained thermodynamically favorable for genome charges ca. 3.5 times the capsid charge. The chain stiffness had only a relatively weak effect on the thermodynamics of the encapsidation. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/908682
- author
- Angelescu, Daniel LU ; Bruinsma, R and Linse, Per LU
- organization
- publishing date
- 2006
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
- volume
- 73
- issue
- 4
- publisher
- American Physical Society
- external identifiers
-
- wos:000237146400078
- scopus:33645991802
- pmid:16711850
- ISSN
- 1539-3755
- DOI
- 10.1103/PhysRevE.73.041921
- language
- English
- LU publication?
- yes
- id
- 6b5a70bc-192c-4458-9860-622f13c8481c (old id 908682)
- date added to LUP
- 2016-04-01 12:35:24
- date last changed
- 2022-03-29 02:57:37
@article{6b5a70bc-192c-4458-9860-622f13c8481c,
abstract = {{Structural features of polyelectrolytes as single-stranded RNA or double-stranded DNA confined inside viral capsids and the thermodynamics of the encapsidation of the polyelectrolyte into the viral capsid have been examined for various polyelectrolyte lengths by using a coarse-grained model solved by Monte Carlo simulations. The capsid was modeled as a spherical shell with embedded charges and the genome as a linear jointed chain of oppositely charged beads, and their sizes corresponded to those of a scaled-down T=3 virus. Counterions were explicitly included, but no salt was added. The encapisdated chain was found to be predominantly located at the inner capsid surface, in a disordered manner for flexible chains and in a spool-like structure for stiff chains. The distribution of the small ions was strongly dependent on the polyelectrolyte-capsid charge ratio. The encapsidation enthalpy was negative and its magnitude decreased with increasing polyelectrolyte length, whereas the encapsidation entropy displayed a maximum when the capsid and polyelectrolyte had equal absolute charge. The encapsidation process remained thermodynamically favorable for genome charges ca. 3.5 times the capsid charge. The chain stiffness had only a relatively weak effect on the thermodynamics of the encapsidation.}},
author = {{Angelescu, Daniel and Bruinsma, R and Linse, Per}},
issn = {{1539-3755}},
language = {{eng}},
number = {{4}},
publisher = {{American Physical Society}},
series = {{Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)}},
title = {{Monte Carlo simulations of polyelectrolytes inside viral capsids}},
url = {{http://dx.doi.org/10.1103/PhysRevE.73.041921}},
doi = {{10.1103/PhysRevE.73.041921}},
volume = {{73}},
year = {{2006}},
}