Abstract：
Homeostatic technologies play a crucial role in maintaining the quality and extending the service life of aroma compounds (ACs). Commercial cyclodextrins (CDs) are commonly used to form inclusion complexes (ICs) with ACs to enhance their solubility, stability, and morphology. The selection of suitable CDs and ACs is of paramount importance in this process. Molecular dynamics (MD) simulations provide an in-depth understanding of the interactions between ACs and CDs, aiding researchers in optimising the properties and effects of ICs. This review offers a systematic discussion of the application of MD simulations in ACs/CDs ICs, covering the establishment of the simulation process, parameter selection, model evaluation, and various application cases, along with their advantages and disadvantages. Additionally, this review summarises the major achievements and challenges of this method while identifying areas that require further exploration. These findings may contribute to a comprehensive understanding of the formation and stabilization mechanisms of ACs/CDs ICs and offer guidance for the selection and computational characterisation of CDs in the AC steady state.
摘要：
稳态技术在保持香气化合物（AC）的质量和延长使用寿命方面起着至关重要的作用。商业环糊精（CD）通常用于与AC形成包合物（IC）以增强其溶解度，稳定性,和形态学。在此过程中，选择合适的CD和AC至关重要。分子动力学（MD）模拟提供了对AC和CD之间相互作用的深入理解，帮助研究人员优化IC的性能和效果。这篇综述系统地讨论了MD模拟在AC/CDIC中的应用，涵盖了模拟过程的建立，参数选择，模型评估，和各种应用案例，以及它们的优点和缺点。此外,这篇综述总结了这种方法的主要成就和挑战，同时确定了需要进一步探索的领域。这些发现可能有助于全面了解AC/CDIC的形成和稳定机制，并为AC稳态下CD的选择和计算特性提供指导。
