Monte Carlo simulations of flexible polyelectrolytes inside viral capsids with dodecahedral charge distribution
(2007) In Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 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:
https://lup.lub.lu.se/record/649104
- author
- Angelescu, Daniel LU and Linse, Per LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
- volume
- 75
- issue
- 5
- publisher
- American Physical Society
- external identifiers
-
- wos:000246890100092
- scopus:34347326953
- pmid:17677096
- 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
- 2016-04-01 12:28:37
- date last changed
- 2022-01-27 05:37:37
@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)}},
title = {{Monte Carlo simulations of flexible polyelectrolytes inside viral capsids with dodecahedral charge distribution}},
url = {{http://dx.doi.org/10.1103/PhysRevE.75.051905}},
doi = {{10.1103/PhysRevE.75.051905}},
volume = {{75}},
year = {{2007}},
}