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In silico technologies for food-based gels: Molecular docking and molecular dynamic simulation
Behnaz Hashemi1, Elham Assadpour2, Chen Tan3
1Department of Food Materials and Process Design Engineering, Gorgan University of Agricultural Sciences and Natural Resources, Gorgan, Iran.
Food Chemistry
|June 6, 2026
Summary
Molecular docking (MD) and molecular dynamics simulation (MDS) are crucial for understanding food gel properties. These methods analyze molecular interactions, aiding in the development of advanced food gels with improved characteristics.
Area of Science:
- Food Science
- Materials Science
- Computational Chemistry
Background:
- Gels with high biocompatibility and 3D printability show significant potential for the food industry.
- Assessing gels for food applications requires understanding their mechanical properties and molecular dynamics.
Purpose of the Study:
- To explore the application of molecular docking (MD) and molecular dynamics simulation (MDS) in food gel development.
- To review the historical evolution and current uses of MD techniques in the food gel sector.
Main Methods:
- Utilizing molecular docking (MD) and molecular dynamics simulation (MDS) to investigate atomic-level molecular dynamics.
- Analyzing chemical bonding, binding sites, structural changes, and binding energy between molecules.
- Exploring data-driven protein engineering for computational protein design.
Main Results:
- MD and MDS are effective tools for assessing ideal conformations and biopolymer interactions in food gels.
- These computational methods enable detailed investigation of molecular behavior crucial for gel properties.
Conclusions:
- MD and MDS are vital for enhancing the quality attributes of food-based gels.
- Future research should focus on leveraging these computational techniques for innovative food gel design and optimization.
