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  • Force-field dependence of the conformational properties of α,ω-dimethoxypolyethylene glycol

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    Author(s)
    Winger, Moritz
    H. de Vries, Alex
    F. van Gunsteren, Wilfred
    Griffith University Author(s)
    Winger, Moritz
    Year published
    2009
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    Abstract
    A molecular dynamics (MD) study of a, 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 ...
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    A molecular dynamics (MD) study of a, 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, a, 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.
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    Journal Title
    Molecular Physics
    Volume
    107
    Issue
    13
    DOI
    https://doi.org/10.1080/00268970902794826
    Copyright Statement
    © 2009 Taylor & Francis. This is an electronic version of an article published in Molecular Physics, Vol. 107(13), 2009, pp. 1313-1321. Molecular Physics is available online at: http://www.tandfonline.com with the open URL of your article.
    Subject
    Biological Sciences not elsewhere classified
    Atomic, Molecular, Nuclear, Particle and Plasma Physics
    Physical Chemistry (incl. Structural)
    Theoretical and Computational Chemistry
    Publication URI
    http://hdl.handle.net/10072/37876
    Collection
    • Journal articles

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