In silico technologies for food-based gels: Molecular docking and molecular dynamic simulation

High biocompatibility and three-dimensional printability of gels make them highly promising for the food industries. Appropriateness of gels for the food industry depends heavily on their mechanical characteristics and molecular dynamics. For identifying dynamic molecular information at the atomic level, molecular docking (MD) and molecular dynamics simulation (MDS) are thought to be viable methods. They can be used as a tool in creating food gels because they may investigate chemical bonding, particular binding sites, changes in spatial structure, and binding energy between molecules, as well as assess the ideal conformation. MD techniques can reveal the biopolymer interactions. Promising methods include data-driven protein engineering, which designs proteins using computer techniques. The history and evolution of MD techniques are discussed in this article, with a focus on their uses in the food-based gel field. Lastly, research avenues for enhancing the quality attributes of food-based gels via MD and MDS are discussed.