Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field

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Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2021) Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field. Journal of Molecular Graphics and Modelling, 108. 107996. ISSN 1873-4243 (https://doi.org/10.1016/j.jmgm.2021.107996)

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Abstract

Unsaturated triacylglycerides are found in many commonly consumed foods, such as cooking oils, nuts and chocolate. There are however very few publications on Molecular Dynamics simulations of such molecules, and, to the best of our knowledge, no such published research on crystalline mono-unsaturated triacylglycerides. The work described in this paper is an evaluation of different force fields (GROMOS96 and NERD) to determine the best force field parameters to reproduce the crystalline and melted macroscopic properties of such molecules accurately. The best results were obtained by modifying the NERD force field, through which we were able to reproduce the crystalline and melted density as well as crystal dimensions of mono-unsaturated triacylglycerides.

  • Item type:Article
    ID code:78217
    Dates:
    Date
    Event
    30 November 2021
    Published
    28 July 2021
    Published Online
    24 July 2021
    Accepted
    21 April 2021
    Submitted
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:19 Oct 2021 15:51
    Last modified:11 Nov 2024 13:15
    URI:https://strathprints.strath.ac.uk/id/eprint/78217
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