摘要
分子模拟技术是近年来探究食品组分之间、食品组分与机体之间、食品组分与环境之间互作机理和构效关系的一种新兴技术,因其能打破科学实验存在的盲目、耗时、费力等局限性,在食品领域的应用日益广泛。该文从分子模拟的概念出发,首先介绍了分子对接、分子动力学和量子力学3种分子模拟技术的基本原理,重点综述了分子对接技术(基于AutoDock和Discovery Studio软件)、分子动力学技术(基于GROMACS和Materials Studio软件)和量子力学技术(基于Gaussian软件)在食品功能机制、食品毒素检测、食品活性分子递送、食品加工贮藏、食品包装和食品添加剂中的应用现状,最后对其发展趋势与应用前景进行展望,旨在为食品领域科研人员选择适合研究体系的分子模拟技术提供理论依据,为分子模拟技术在食品领域更广阔的应用提供参考。
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.
作者
王娟娟
李海平
WANG Juanjuan;LI Haiping(Tianjin Key Laboratory of Food Biotechnology,Faculty of Biotechnology and Food Science,Tianjin University of Commerce,Tianjin 300134,China)
出处
《食品与发酵工业》
CAS
CSCD
北大核心
2022年第14期292-302,共11页
Food and Fermentation Industries
基金
国家自然基金面上项目(31171674)
2021年天津市研究生科研创新项目(2021YJSS298)。
关键词
分子模拟
分子对接
分子动力学
量子力学
食品分子互作
molecular simulation
molecular docking
molecular dynamics
quantum mechanics
food molecular interaction
