Molecular dynamics simulation techniques and their application to aroma compounds/cyclodextrin inclusion complexes: A review

Xingran Kou; Dongdong Su; Fei Pan; Xiwei Xu; Qingran Meng; Qinfei Ke

doi:10.1016/j.carbpol.2023.121524

Molecular dynamics simulation techniques and their application to aroma compounds/cyclodextrin inclusion complexes: A review

Carbohydr Polym. 2024 Jan 15:324:121524. doi: 10.1016/j.carbpol.2023.121524. Epub 2023 Oct 31.

Authors

Xingran Kou¹, Dongdong Su², Fei Pan³, Xiwei Xu², Qingran Meng⁴, Qinfei Ke⁵

Affiliations

¹ 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.
² 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.
³ State Key Laboratory of Resource Insects, Institute of Apicultural Research, Chinese Academy of Agricultural Sciences, Beijing 100093, China.
⁴ 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. Electronic address: qmeng@sit.edu.cn.
⁵ 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. Electronic address: kqf@sit.edu.cn.

PMID: 37985058
DOI: 10.1016/j.carbpol.2023.121524

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.

Keywords: Aroma compound; Cyclodextrin inclusion compound; Interaction; Molecular dynamics simulation.

Publication types

Review