State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control in Jiangsu Province, Jiangnan University, 1800 Lihu Road, Wuxi 214122, Jiangsu, People's Republic of China.
State Key Laboratory of Food Science and Technology, School of Food Science and Technology, National Engineering Research Center for Functional Food, National Engineering Laboratory for Cereal Fermentation Technology, Collaborative Innovation Center of Food Safety and Quality Control in Jiangsu Province, Jiangnan University, 1800 Lihu Road, Wuxi 214122, Jiangsu, People's Republic of China.
Food Res Int. 2021 Jul;145:110399. doi: 10.1016/j.foodres.2021.110399. Epub 2021 May 11.
Molecular dynamics (MD) simulation has proved to be a powerful tool in the study of proteins, nucleic acids, lipids, and carbohydrates et al. in fields of health, nutrition, and food science. In particular, MD simulation has been employed in the investigation of various lipid systems such as triglycerides, phospholipid membranes, etc. Due to the continuous updating of computing resources and the development of new MD simulation methods and force field parameters, the simulation's time and size scale of lipids system has increased by several orders of magnitude. However, MD simulation cannot be used for systems invovle chemical reactions. These greatly limit its further application in the field of lipid research. This paper reviews the progress and development of MD simulation, especially for the application of MD simulation in different lipid systems. In this paper, MD simulation and its general workflow was briefly introduced firstly. Subsequently, the application of MD simulation in various lipid systems was reviewed in-depth. Finally, the limitation and future prospects of MD simulation in lipid research were also discussed. This review provided new insights into the investigation of MD simulation, and a novel thought for lipid study. We believe that MD simulation will exhibit more and more great advantages in the investigation of lipids in the future due to the development of novlel methods.
分子动力学（MD）模拟已被证明是研究蛋白质、核酸、脂类和碳水化合物等领域健康、营养和食品科学的有力工具。特别是，MD 模拟已被用于研究各种脂质体系，如甘油三酯、磷脂膜等。由于计算资源的不断更新以及新的 MD 模拟方法和力场参数的发展，脂质系统的模拟时间和大小尺度已经增加了几个数量级。然而，MD 模拟不能用于涉及化学反应的系统。这极大地限制了它在脂质研究领域的进一步应用。本文综述了 MD 模拟的进展和发展，特别是 MD 模拟在不同脂质系统中的应用。本文首先简要介绍了 MD 模拟及其一般工作流程。随后，深入综述了 MD 模拟在各种脂质系统中的应用。最后，还讨论了 MD 模拟在脂质研究中的局限性和未来展望。本文综述为 MD 模拟的研究提供了新的见解，为脂质研究提供了新的思路。我们相信，由于新方法的发展，MD 模拟在未来对脂质的研究将表现出越来越多的优势。
