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Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-11-04 , DOI: 10.1021/acs.jcim.2c00972
Robert J Cordina 1, 2 , Beccy Smith 1 , Tell Tuttle 2
Affiliation  

The relative stability of crystalline polymorphs and the transition between crystalline and melt phases are key parameters in determining the physical properties of triacylglycerides used in food. However, while the determination of properties experimentally is well-defined, the ability to predict the onset of melting and discriminate between polymorphs is less well-defined within a molecular dynamics simulation environment. In this work, we present metrics for measuring the crystallinity, including a new metric, the near-neighbor occupancy time, giving a rapid determination of how many, and which, molecules are found in a crystal over a simulation trajectory, and the polymorphic determination of triacylglycerides over a simulation trajectory.

中文翻译:

分子动力学模拟中甘油三酯结晶度的快速自动定量

结晶多晶型物的相对稳定性以及结晶相和熔化相之间的转变是决定食品中使用的甘油三酯物理特性的关键参数。然而,虽然通过实验确定特性是明确定义的,但在分子动力学模拟环境中预测熔化开始和区分多晶型物的能力却不太明确。在这项工作中,我们提出了用于测量结晶度的指标,包括一个新指标、近邻占据时间、快速确定在模拟轨迹上晶体中有多少分子和哪些分子,以及多晶型确定模拟轨迹上的甘油三酯。
更新日期:2022-11-04
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