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Monte Carlo simulations of polyelectrolytes inside viral capsids

Angelescu, Daniel LU ; Bruinsma, R and Linse, Per LU (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)
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author
organization
publishing date
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
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
2008-01-10 06:07:15
date last changed
2019-10-23 02:37:00
@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},
  volume       = {73},
  year         = {2006},
}