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.

不饱和甘油三酯存在于许多经常食用的食物中，例如食用油、坚果和巧克力。然而，关于此类分子的分子动力学模拟的出版物很少，据我们所知，还没有关于结晶单不饱和甘油三酯的此类已发表研究。本文中描述的工作是对不同力场（GROMOS96 和 NERD）的评估，以确定最佳力场参数，以准确再现此类分子的结晶和熔融宏观特性。最好的结果是通过修改 NERD 力场获得的，通过它我们能够重现单不饱和甘油三酯的晶体和熔融密度以及晶体尺寸。