Mondele̅z UK R&D Ltd., P.O. Box 12, Bournville Lane, BirminghamB30 2LU, U.K.
Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, GlasgowG1 1XL, U.K.
J Chem Theory Comput. 2023 Feb 28;19(4):1333-1341. doi: 10.1021/acs.jctc.2c00975. Epub 2023 Feb 2.
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.
分子动力学模拟的应用越来越广泛；然而，将其应用于纯三酰基甘油（TAG）体系的情况并不多见。在这项研究中，我们提出了一种新的力场（FF）的开发和验证，我们称之为粗粒度可互换三酰基甘油优化 FF。该 FF 是使用自下而上和自上而下的方法针对不同参数开发的，非键参数使用贝叶斯优化方法进行优化。虽然 FF 是使用单不饱和 TAG 开发的，但结果表明它也适用于完全饱和的 TAG。对于在 FF 开发过程中未使用的分子，只需在分子拓扑结构中交换珠子即可对其进行描述。结果表明，该 FF 能够以高精度再现纯 TAG 的宏观性质（密度和晶格参数），无论是晶体还是熔体，以及再现焓的差异。
