COGITO: A Coarse-Grained Force Field for the Simulation of Macroscopic Properties of Triacylglycerides

The use of molecular dynamics simulations is becoming ever more widespread; however, the application of this to pure triacylglyceride (TAG) systems is not. In this study, we are presenting the development, and validation, of a new force field (FF), which we have called the COarse-Grained Interchangeable Triacylglyceride-Optimized FF. The FF has been developed using both a bottom-up and top-down approach for different parameters, with the non-bonded parameters being optimized using a Bayesian optimization method. While the FF was developed using monounsaturated TAGs, results show that it is also suitable for fully saturated TAGs. Description of molecules which were not used during the development of the FF is carried out simply by interchanging the bead in the molecule topologies. Results show that the FF can reproduce the macroscopic properties (density and lattice parameters) of pure TAGs as both crystals and melt with high accuracy, as well as reproduce the differences in enthalpies.

Automated summary

In this study, a new force field (FF) called COarse-Grained Interchangeable Triacylglyceride-Optimized FF is developed and validated for pure triacylglyceride systems. The FF accurately reproduces the macroscopic properties of pure triacylglycerides and can be applied to both saturated and unsaturated TAGs. Molecules not used in the development of the FF can be described simply by interchanging the bead in the molecule topologies.