Abstract：
In recent years, investigations on molecular interaction mechanisms between food proteins and ligands have attracted much interest. The interaction mechanisms can supply much useful information for many fields in the food industry, including nutrient delivery, food processing, auxiliary detection, and others. Molecular simulation has offered extraordinary insights into the interaction mechanisms. It can reflect binding conformation, interaction forces, binding affinity, key residues, and other information that physicochemical experiments cannot reveal in a fast and detailed manner. The simulation results have proven to be consistent with the results of physicochemical experiments. Molecular simulation holds great potential for future applications in the field of food protein-ligand interactions. This review elaborates on the principles of molecular docking and molecular dynamics simulation. Besides, their applications in food protein-ligand interactions are summarized. Furthermore, challenges, perspectives, and trends in molecular simulation of food protein-ligand interactions are proposed. Based on the results of molecular simulation, the mechanisms of interfacial behavior, enzyme-substrate binding, and structural changes during food processing can be reflected, and strategies for hazardous substance detection and food flavor adjustment can be generated. Moreover, molecular simulation can accelerate food development and reduce animal experiments. However, there are still several challenges to applying molecular simulation to food protein-ligand interaction research. The future trends will be a combination of international cooperation and data sharing, quantum mechanics/molecular mechanics, advanced computational techniques, and machine learning, which contribute to promoting food protein-ligand interaction simulation. Overall, the use of molecular simulation to study food protein-ligand interactions has a promising prospect.
摘要：
近年来,对食品蛋白质和配体之间的分子相互作用机制的研究引起了很多兴趣。相互作用机制可以为食品工业的许多领域提供许多有用的信息，包括营养输送，食品加工,辅助检测,和其他人。分子模拟为相互作用机制提供了非凡的见解。它可以反映结合构象，相互作用力，结合亲和力，关键残留物，以及物理化学实验无法快速详细揭示的其他信息。模拟结果已证明与物理化学实验结果一致。分子模拟在食品蛋白质-配体相互作用领域具有巨大的应用潜力。本文阐述了分子对接和分子动力学模拟的原理。此外,综述了它们在食品蛋白质-配体相互作用中的应用。此外，挑战,观点，并提出了食品蛋白质-配体相互作用的分子模拟趋势。根据分子模拟的结果,界面行为的机制，酶-底物结合，可以反映食品加工过程中的结构变化，并可以产生有害物质检测和食品风味调节的策略。此外，分子模拟可以加速食品的开发和减少动物实验。然而,将分子模拟应用于食品蛋白质-配体相互作用研究仍然存在一些挑战。未来趋势将是国际合作和数据共享相结合,量子力学/分子力学,先进的计算技术，和机器学习，这有助于促进食物蛋白质-配体相互作用的模拟。总的来说,利用分子模拟研究食品蛋白质-配体相互作用具有广阔的前景。
