Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2022) Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations. Journal of Chemical Information and Modeling, 62 (22). pp. 5601-5606. ISSN 1549-9596 (https://doi.org/10.1021/acs.jcim.2c00972)

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Abstract

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.

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