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    Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field

    Access Status
    Fulltext not available
    Authors
    Stachura, S.
    Malajczuk, C.
    Mancera, Ricardo
    Date
    2018
    Type
    Journal Article
    
    Metadata
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    Citation
    Stachura, S. and Malajczuk, C. and Mancera, R. 2018. Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field. Journal of Molecular Modeling. 24 (7): Article number 174.
    Source Title
    Journal of Molecular Modeling
    DOI
    10.1007/s00894-018-3720-x
    ISSN
    1610-2940
    School
    School of Pharmacy and Biomedical Sciences
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/LP140100993
    URI
    http://hdl.handle.net/20.500.11937/69715
    Collection
    • Curtin Research Publications
    Abstract

    Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields.

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