Cen Congnan, Yu Xiaoping, Shentu Xuping, Miao Song, Wang Yanbo
Key Laboratory of Microbiological Metrology, Measurement & Bio-Product Quality Security, State Administration for Market Regulation, College of Life Science, China Jiliang University, Hangzhou, China.
Teagasc Food Research Centre, Moorepark, Cork, Ireland.
Crit Rev Food Sci Nutr. 2025 Jul 2:1-16. doi: 10.1080/10408398.2025.2519709.
Food safety problems caused by microbial contamination (biotoxins, foodborne pathogens and spoilage bacteria, etc.) have always been a hot issue in food research, which seriously threatens people's health. In order to deeply analyze the principle of microbial contamination and ensure food safety from the root, the research on microbial biomolecular interactions with the help of molecular simulation technology has attracted wide attention. With the improvement of computer power, molecular simulation technology has become a hot spot in the research fields of microbial biotoxin mechanism and target finding, novel antimicrobial peptide design and bacteriostatic small-molecule drug design with the advantage of its high precision. In this paper, based on the current development of molecular simulation technology including protein molecular modeling, molecular docking and molecular dynamics, we systematically review the progress of the application of molecular simulation technology in the field of microbial contamination of food and discuss its future development prospects.
