Force-field dependence of the conformational properties of a,x-dimethoxypolyethylene glycol

Winger, Moritz, de Vries, Alex H. and van Gunsteren, Wilfred F. (2009) Force-field dependence of the conformational properties of a,x-dimethoxypolyethylene glycol. Molecular Physics, 107 13: 1313-1321. doi:10.1080/00268970902794826


Author Winger, Moritz
de Vries, Alex H.
van Gunsteren, Wilfred F.
Title Force-field dependence of the conformational properties of a,x-dimethoxypolyethylene glycol
Formatted title
Force-field dependence of the conformational properties of α,ω-dimethoxypolyethylene glycol
Journal name Molecular Physics   Check publisher's open access policy
ISSN 0026-8976
1362-3028
Publication date 2009
Year available 2008
Sub-type Article (original research)
DOI 10.1080/00268970902794826
Volume 107
Issue 13
Start page 1313
End page 1321
Total pages 9
Place of publication London, England, United Kingdom
Publisher Taylor and Francis
Language eng
Subject 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
Formatted abstract
A molecular dynamics (MD) study of α,ω-dimethoxypolyethylene glycol has been carried out under various conditions with respect to solvent composition, ionic strength, chain length, force field and temperature. A previous MD study on a 15-mer of polyethyleneglycol (PEG) suggested a helical equilibrium structure that was stabilised by hydrogen bonding and bridging water molecules. Experiments show that PEG is highly soluble in water, and indicate that clustering is not favoured. In the present study using different force fields, the GROMOS force fields 45A3 and 53A6, a variation on the latter 53A6_OE, and a force field by Smith et al. produced different results. For the GROMOS force fields 45A3 and 53A6 no helical structure was found, but formation of more or less compact random coils in aqueous solution due to hydrophobic interactions was observed. For the other two force fields used, α,ω-dimethoxypolyethylene glycol stayed flexible and more or less elongated in aqueous solution, more in agreement with experimental observations and the previous MD study.
Keyword Molecular dynamics
Molecular dynamics
Polyethylene glycol
Force field
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Created: Mon, 11 Jan 2010, 14:35:39 EST by Simon Utteridge on behalf of Faculty of Science