Application progress of molecular simulation technology in food molecular interaction

  • WANG Juanjuan ,
  • LI Haiping
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  • (Tianjin Key Laboratory of Food Biotechnology, Faculty of Biotechnology and Food Science, Tianjin University of Commerce, Tianjin 300134, China)

Received date: 2021-10-08

  Revised date: 2021-10-27

  Online published: 2022-08-19

Abstract

In recent years, molecular simulation technology has great potential in exploring the interaction mechanism and structure-activity relationship between food components, food components and/or body and surroundings.It could effectively overcome the blindness, time-consumption and great labor in scientific experiments and is widely used in food science. The basic principles of three molecular simulation techniques, including molecular docking, molecular dynamics and quantum mechanics, were explored. The application status of molecular docking technology (based on AutoDock and Discovery Studio software), molecular dynamics technology (based on GROMACS and Materials Studio software) and quantum mechanics technology (based on Gaussian software) in food function mechanism, food toxin detection, food active molecule delivery, food processing and storage, food packaging and food additives were expounded emphatically. Finally, its development trend and application prospects havealso been described, which could provide a theoretical base for the selection of suitable molecular simulation technologies for food researchers, and provide references for its further application in food science.

Cite this article

WANG Juanjuan , LI Haiping . Application progress of molecular simulation technology in food molecular interaction[J]. Food and Fermentation Industries, 2022 , 48(14) : 292 -302 . DOI: 10.13995/j.cnki.11-1802/ts.029564

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