Predicting lipid eutectics using coarse-grained molecular dynamics

Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2023) Predicting lipid eutectics using coarse-grained molecular dynamics. Journal of Physical Chemistry B, 127 (47). pp. 10236-10242. ISSN 1520-6106 (https://doi.org/10.1021/acs.jpcb.3c06297)

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Abstract

Binary triacylglyceride (TAG) systems are known to exhibit non-linear/eutectic behavior and predicting this is not straightforward unless the thermodynamic properties of the constituent TAGs are known. While this kind of behavior has been shown previously using Molecular Dynamics, this was carried out using an atomistic force field, and fully saturated symmetric TAGs. In this study we simulate the changing melting point of binary unsaturated asymmetric TAG systems using a coarse-grained force field. While the simulated melting temperatures of the various TAG ratios are generally found to be less than the empirical values, the non-linear/eutectic behavior is reproduced very well for the three different binary TAG systems used. Hence, this opens up the possibility of being able to simulate the behavior of different, unknown, TAG systems.

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