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

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.