Meat Processing Key Laboratory of Sichuan Province, School of Food and Biological Engineering, Chengdu University, Chengdu 610106, China.
Meat Processing Key Laboratory of Sichuan Province, School of Food and Biological Engineering, Chengdu University, Chengdu 610106, China.
Food Chem. 2023 Mar 30;405(Pt A):134824. doi: 10.1016/j.foodchem.2022.134824. Epub 2022 Nov 3.
Molecular dynamics (MD) simulation is used increasingly to explore mechanisms of interactions and conformational relationships between food proteins and other food compounds. MD simulation can better understand the structural changes between food proteins and small molecules at the molecular level. Based on the current extensive literature, visualization models established by MD simulation in the future may provide greater insight into finer molecular changes in food proteins and small molecules interactions. Development and software as well as force fields used in MD simulation for food protein and interaction systems were reviewed. The review focuses on the status of MD simulation technology in exploring food protein functional mechanisms, and bioactive substance delivery, food processing and storage, and food additives. Finally, current trends and applications were considered. This review provides an overview for the wider application of MD simulation technology in the food protein research field.
分子动力学（MD）模拟越来越多地被用于探索食物蛋白与其他食物化合物之间的相互作用机制和构象关系。MD 模拟可以更好地理解食物蛋白与小分子之间在分子水平上的结构变化。基于目前广泛的文献，MD 模拟建立的可视化模型未来可能会提供更深入的了解食物蛋白与小分子相互作用中更细微的分子变化。本文综述了用于食物蛋白和相互作用体系的 MD 模拟的开发和软件以及力场。综述重点介绍了 MD 模拟技术在探索食物蛋白功能机制以及生物活性物质传递、食品加工和储存、食品添加剂方面的应用现状。最后，还考虑了当前的趋势和应用。本文为 MD 模拟技术在食物蛋白研究领域的更广泛应用提供了概述。
