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A simple and versatile implicit solvent model for polyethylene glycol in aqueous solution at room temperature

Xie, Fei LU ; Turesson, Martin LU ; Jansson, Maria; Skepö, Marie LU and Forsman, Jan LU (2016) In Polymer 84. p.132-137
Abstract
We present a very simple polymer model of polyethylene glycols/oxides in water that can be used in combination with Molecular Dynamics or Monte Carlo simulations to accurately reproduce the equation of state and radii of gyrations across several orders of magnitude, in terms of osmotic pressure and polymer length. This is of importance for example in osmotic stress experiments, with the aim to accurately probe macromolecular interactions, although the polymer model may prove useful in many other scenarios as well. It is constructed in a manner that makes it straightforward to treat by classical density functional theory, which should facilitate theoretical studies of model systems with explicit polymers of realistic lengths and... (More)
We present a very simple polymer model of polyethylene glycols/oxides in water that can be used in combination with Molecular Dynamics or Monte Carlo simulations to accurately reproduce the equation of state and radii of gyrations across several orders of magnitude, in terms of osmotic pressure and polymer length. This is of importance for example in osmotic stress experiments, with the aim to accurately probe macromolecular interactions, although the polymer model may prove useful in many other scenarios as well. It is constructed in a manner that makes it straightforward to treat by classical density functional theory, which should facilitate theoretical studies of model systems with explicit polymers of realistic lengths and concentrations. The polymer model is validated by comparisons with experiments and a single-parameter equation of state by Cohen et al. From a computational perspective, we recommend Metropolis Monte Carlo simulations in the low concentration regime, whereas Molecular Dynamics simulations are preferable in the more concentrated systems, at least if one has access to computer clusters. (C) 2015 Elsevier Ltd. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
PEG, Simulation, Model
in
Polymer
volume
84
pages
132 - 137
publisher
Elsevier
external identifiers
  • wos:000369146100016
  • scopus:84953258958
ISSN
0032-3861
DOI
10.1016/j.polymer.2015.12.034
language
English
LU publication?
yes
id
c9f1447c-9927-4a5b-8f4f-82ae8bef0935 (old id 8728575)
date added to LUP
2016-02-26 11:22:02
date last changed
2017-07-05 17:29:08
@article{c9f1447c-9927-4a5b-8f4f-82ae8bef0935,
  abstract     = {We present a very simple polymer model of polyethylene glycols/oxides in water that can be used in combination with Molecular Dynamics or Monte Carlo simulations to accurately reproduce the equation of state and radii of gyrations across several orders of magnitude, in terms of osmotic pressure and polymer length. This is of importance for example in osmotic stress experiments, with the aim to accurately probe macromolecular interactions, although the polymer model may prove useful in many other scenarios as well. It is constructed in a manner that makes it straightforward to treat by classical density functional theory, which should facilitate theoretical studies of model systems with explicit polymers of realistic lengths and concentrations. The polymer model is validated by comparisons with experiments and a single-parameter equation of state by Cohen et al. From a computational perspective, we recommend Metropolis Monte Carlo simulations in the low concentration regime, whereas Molecular Dynamics simulations are preferable in the more concentrated systems, at least if one has access to computer clusters. (C) 2015 Elsevier Ltd. All rights reserved.},
  author       = {Xie, Fei and Turesson, Martin and Jansson, Maria and Skepö, Marie and Forsman, Jan},
  issn         = {0032-3861},
  keyword      = {PEG,Simulation,Model},
  language     = {eng},
  pages        = {132--137},
  publisher    = {Elsevier},
  series       = {Polymer},
  title        = {A simple and versatile implicit solvent model for polyethylene glycol in aqueous solution at room temperature},
  url          = {http://dx.doi.org/10.1016/j.polymer.2015.12.034},
  volume       = {84},
  year         = {2016},
}