Evidence map›Paper›PMID 41939139›Full record

ArticleCurrent research in food science2026

A universal "Divide-and-conquer, precise reconstruction" strategy: Multiscale simulation-guided high-fidelity restoration and controlled release of rose aroma.

Chenyu Liu, Qingzhao Shi, Yixuan Liu, Xiujuan Xu, Shan Wang, Wu Fan, Weihong Qiao, Guobi Chai, Qidong Zhang

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Article in Current research in food science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

9 authors.

Chenyu LiuState Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, PR China.
Qingzhao ShiKey Laboratory of Tobacco Flavor Basic Research of China National Tobacco Corporation, Zhengzhou Tobacco Research Institute of China National Tobacco Corporation, Zhengzhou, 450000, PR China.
Yixuan LiuState Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, PR China.
Xiujuan XuKey Laboratory of Tobacco Flavor Basic Research of China National Tobacco Corporation, Zhengzhou Tobacco Research Institute of China National Tobacco Corporation, Zhengzhou, 450000, PR China.
Shan WangKey Laboratory of Tobacco Flavor Basic Research of China National Tobacco Corporation, Zhengzhou Tobacco Research Institute of China National Tobacco Corporation, Zhengzhou, 450000, PR China.
Wu FanKey Laboratory of Tobacco Flavor Basic Research of China National Tobacco Corporation, Zhengzhou Tobacco Research Institute of China National Tobacco Corporation, Zhengzhou, 450000, PR China.
Weihong QiaoState Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, 116024, PR China.
Guobi ChaiKey Laboratory of Tobacco Flavor Basic Research of China National Tobacco Corporation, Zhengzhou Tobacco Research Institute of China National Tobacco Corporation, Zhengzhou, 450000, PR China.
Qidong ZhangKey Laboratory of Tobacco Flavor Basic Research of China National Tobacco Corporation, Zhengzhou Tobacco Research Institute of China National Tobacco Corporation, Zhengzhou, 450000, PR China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The high-fidelity encapsulation and controlled release of natural aromas remain significant challenges in flavor science due to the compositional complexity of essential oils and heterogeneous host-guest interactions in conventional co-inclusion systems. Using rose aroma as a representative model, this study presents a "divide-and-conquer, precise reconstruction" strategy that integrates multiscale simulation with experimental validation. Seven key aroma-active compounds were screened through GC-MS combined with odor activity value (OAV) analysis. Their host-guest interactions with β-cyclodextrin (β-CD) were subsequently investigated using molecular docking, molecular dynamics simulations, and MM/PBSA free-energy calculations. The results suggest that hydrophobic interactions dominate the complexation process, and the calculated binding free energies (ΔG_bind: -1.67 to -7.34 kcal/mol) show semi-quantitative consistency with experimentally observed encapsulation behavior and release trends. Individual inclusion complexes (ICs) exhibited markedly improved thermal stability, with decomposition onset temperatures increasing by more than 150 °C compared with free compounds. Successful complex formation was confirmed through FTIR, XRD, and

Indexed as

Aroma reconstructionAroma releaseHost-guest interactionMolecular simulationβ-Cyclodextrin

Identifiers

PMID41939139
PMCPMC13050112

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