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

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.

Automated summary

Molecular dynamics (MD) simulation has been increasingly used to investigate the mechanisms of interactions and conformational relationships between food proteins and other food compounds. It allows for a better understanding of the structural changes at the molecular level. In the future, visualization models established by MD simulation may provide deeper insights into the molecular changes in food proteins and small molecules. This review provides an overview of the development and software, as well as the current applications of MD simulation in the field of food protein research.