Kou Xingran, Su Dongdong, Pan Fei, Xu Xiwei, Meng Qingran, Ke Qinfei
Collaborative Innovation Center of Fragrance Flavour and Cosmetics, School of Perfume and Aroma Technology (Shanghai Research Institute of Fragrance & Flavour Industry), Shanghai Institute of Technology, Shanghai, China; Key Laboratory of Textile Science & Technology, Ministry of Education, College of Textiles, Donghua University, Shanghai, China.
Collaborative Innovation Center of Fragrance Flavour and Cosmetics, School of Perfume and Aroma Technology (Shanghai Research Institute of Fragrance & Flavour Industry), Shanghai Institute of Technology, Shanghai, China.
Carbohydr Polym. 2024 Jan 15;324:121524. doi: 10.1016/j.carbpol.2023.121524. Epub 2023 Oct 31.
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.
稳态技术在维持香气化合物（ACs）的质量和延长其使用寿命方面起着至关重要的作用。商业环糊精（CDs）通常用于与ACs形成包合物（ICs），以提高其溶解度、稳定性和形态。在此过程中，选择合适的CDs和ACs至关重要。分子动力学（MD）模拟可深入了解ACs与CDs之间的相互作用，帮助研究人员优化ICs的性质和效果。本综述对MD模拟在ACs/CDs ICs中的应用进行了系统讨论，涵盖模拟过程的建立、参数选择、模型评估以及各种应用案例，同时阐述了其优缺点。此外，本综述总结了该方法的主要成就和挑战，并确定了需要进一步探索的领域。这些发现可能有助于全面理解ACs/CDs ICs的形成和稳定机制，并为AC稳态下CDs的选择和计算表征提供指导。
