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Topological effects on capsomer-polyion co-assembly

Zhang, Ran LU and Linse, Per LU (2014) In Journal of Chemical Physics 140(24).
Abstract
On the basis of a T = 1 icosahedral capsid model, the capsomer-polyion co-assembly process has been investigated by molecular dynamics simulations using capsomers with different net charge and charge distribution as well as linear, branched, and hyper-branched polyions. The assembly process was characterized in terms of the time-dependent cluster size probabilities, averaged cluster size, encapsulation efficiency, and polyion extension. The kinetics of the capsid formation displayed a two-step process. The first one comprised adsorption of capsomers on the polyion, driven by their electrostatic attraction, whereas the second one involved a relocation and/or reorientation of adsorbed capsomers, which rate is reduced upon increasing... (More)
On the basis of a T = 1 icosahedral capsid model, the capsomer-polyion co-assembly process has been investigated by molecular dynamics simulations using capsomers with different net charge and charge distribution as well as linear, branched, and hyper-branched polyions. The assembly process was characterized in terms of the time-dependent cluster size probabilities, averaged cluster size, encapsulation efficiency, and polyion extension. The kinetics of the capsid formation displayed a two-step process. The first one comprised adsorption of capsomers on the polyion, driven by their electrostatic attraction, whereas the second one involved a relocation and/or reorientation of adsorbed capsomers, which rate is reduced upon increasing electrostatic interaction. We found that increased polyion branching facilitated a more rapid encapsulation process towards a higher yield. Moreover, the hyper-branched polyions were entirely encapsulated at all polyion-capsid charge ratios considered. (C) 2014 AIP Publishing LLC. (Less)
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Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
140
issue
24
article number
244903
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:24985674
  • wos:000338634200064
  • scopus:84903690876
  • pmid:24985674
ISSN
0021-9606
DOI
10.1063/1.4883056
language
English
LU publication?
yes
id
0750a961-2b72-4783-a629-914c5fdccd1f (old id 4595858)
date added to LUP
2016-04-01 10:21:44
date last changed
2021-09-22 01:33:06
@article{0750a961-2b72-4783-a629-914c5fdccd1f,
  abstract     = {On the basis of a T = 1 icosahedral capsid model, the capsomer-polyion co-assembly process has been investigated by molecular dynamics simulations using capsomers with different net charge and charge distribution as well as linear, branched, and hyper-branched polyions. The assembly process was characterized in terms of the time-dependent cluster size probabilities, averaged cluster size, encapsulation efficiency, and polyion extension. The kinetics of the capsid formation displayed a two-step process. The first one comprised adsorption of capsomers on the polyion, driven by their electrostatic attraction, whereas the second one involved a relocation and/or reorientation of adsorbed capsomers, which rate is reduced upon increasing electrostatic interaction. We found that increased polyion branching facilitated a more rapid encapsulation process towards a higher yield. Moreover, the hyper-branched polyions were entirely encapsulated at all polyion-capsid charge ratios considered. (C) 2014 AIP Publishing LLC.},
  author       = {Zhang, Ran and Linse, Per},
  issn         = {0021-9606},
  language     = {eng},
  number       = {24},
  publisher    = {American Institute of Physics (AIP)},
  series       = {Journal of Chemical Physics},
  title        = {Topological effects on capsomer-polyion co-assembly},
  url          = {http://dx.doi.org/10.1063/1.4883056},
  doi          = {10.1063/1.4883056},
  volume       = {140},
  year         = {2014},
}