Rapid automated quantification of triacylglyceride crystallinity in molecular dynamics simulations

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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.

Original languageEnglish
Pages (from-to)5601-5606
Number of pages6
JournalJournal of Chemical Information and Modeling
Issue number22
Early online date4 Nov 2022
Publication statusPublished - 28 Nov 2022


  • crystalline polymorphs
  • triacylglycerides
  • molecular dynamics simulation


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