Advanced

Monte Carlo simulations of flexible polyelectrolytes inside viral capsids with dodecahedral charge distribution

Angelescu, Daniel LU and Linse, Per LU (2007) In Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)2001-01-01+01:002016-01-01+01:00 75(5).
Abstract
Structural properties of encapsidated flexible polyelectrolytes in viral capsids with dodecahedral charge distribution have been investigated by Monte Carlo simulations using a coarse-grained model. Several capsid charge distributions ranging from a homogeneous surface charge distribution (lambda=0) to a complete dodecahedral distribution (lambda=1) at constant total capsid charge and fixed radial location of the capsid charges have been considered. The radial and lateral organizations of the polyelectrolyte have been examined as a function of the polyelectrolyte length and capsid charge distribution. With short polyelectrolytes a single polyelectrolyte layer was formed at the inner capsid surface, whereas at increasing polyelectrolyte... (More)
Structural properties of encapsidated flexible polyelectrolytes in viral capsids with dodecahedral charge distribution have been investigated by Monte Carlo simulations using a coarse-grained model. Several capsid charge distributions ranging from a homogeneous surface charge distribution (lambda=0) to a complete dodecahedral distribution (lambda=1) at constant total capsid charge and fixed radial location of the capsid charges have been considered. The radial and lateral organizations of the polyelectrolyte have been examined as a function of the polyelectrolyte length and capsid charge distribution. With short polyelectrolytes a single polyelectrolyte layer was formed at the inner capsid surface, whereas at increasing polyelectrolyte length also a uniform polyelectrolyte density inside the surface layer was established. At low lambda, the polyelectrolyte layer was laterally isotropic, but at lambda >= 0.05 a dodecahedral structure started to appear. At lambda=1, the polyelectrolyte followed essentially a path along the edges of a dodecahedron. With sufficiently long chains, all edges were decorated with polyelectrolyte, facilitated by loop formation. For an undercharged capsid, the capsid counterions inside the capsid also adopted a dodecahedral distribution. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)2001-01-01+01:002016-01-01+01:00
volume
75
issue
5
publisher
American Physical Society
external identifiers
  • wos:000246890100092
  • scopus:34347326953
ISSN
1539-3755
DOI
10.1103/PhysRevE.75.051905
language
English
LU publication?
yes
id
73911acf-1679-46d5-a506-f96a3bb85645 (old id 649104)
date added to LUP
2007-12-06 09:49:22
date last changed
2017-04-23 03:41:53
@article{73911acf-1679-46d5-a506-f96a3bb85645,
  abstract     = {Structural properties of encapsidated flexible polyelectrolytes in viral capsids with dodecahedral charge distribution have been investigated by Monte Carlo simulations using a coarse-grained model. Several capsid charge distributions ranging from a homogeneous surface charge distribution (lambda=0) to a complete dodecahedral distribution (lambda=1) at constant total capsid charge and fixed radial location of the capsid charges have been considered. The radial and lateral organizations of the polyelectrolyte have been examined as a function of the polyelectrolyte length and capsid charge distribution. With short polyelectrolytes a single polyelectrolyte layer was formed at the inner capsid surface, whereas at increasing polyelectrolyte length also a uniform polyelectrolyte density inside the surface layer was established. At low lambda, the polyelectrolyte layer was laterally isotropic, but at lambda >= 0.05 a dodecahedral structure started to appear. At lambda=1, the polyelectrolyte followed essentially a path along the edges of a dodecahedron. With sufficiently long chains, all edges were decorated with polyelectrolyte, facilitated by loop formation. For an undercharged capsid, the capsid counterions inside the capsid also adopted a dodecahedral distribution.},
  author       = {Angelescu, Daniel and Linse, Per},
  issn         = {1539-3755},
  language     = {eng},
  number       = {5},
  publisher    = {American Physical Society},
  series       = {Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)2001-01-01+01:002016-01-01+01:00},
  title        = {Monte Carlo simulations of flexible polyelectrolytes inside viral capsids with dodecahedral charge distribution},
  url          = {http://dx.doi.org/10.1103/PhysRevE.75.051905},
  volume       = {75},
  year         = {2007},
}