Molecular dynamics simulation of the interaction of food proteins with small molecules

X Hu and Z Zeng and J Zhang and D Wu and H Li and F Geng, FOOD CHEMISTRY, 405, 134824 (2023).

DOI: 10.1016/j.foodchem.2022.134824

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.

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