Abstract: Food ingredients undergo complex changes during processing, and it is difficult to predict and analyze test results at the molecular level using traditional methods. Molecular dynamics (MD) simulation is an efficient, cost-effective, and objective technique that has attracted much attention in recent years as an important theoretical computational and analytical tool that plays a crucial role in revealing the interaction mechanism between food components. This paper introduces the basic principles and concepts about MD simulation and the related indexes for evaluation, describes the commonly used software and force fields for MD, and combs through the recent advances of MD in plant proteins, lipids and polysaccharides, in order to provide new ideas and references for the application of MD simulation in the field of food.