Molecular Dynamics Simulation and Its Application in Carbohydrate Research: A Review

Carbohydrates are one of the most important food components， and their flexible and complex molecular structures make it difficult for existing experimental methods to obtain comprehensive and detailed information at the molecular level. Molecular dynamics (MD) simulations， as a theoretical computational method，have been widely used in the study of carbohydrates in recent years， providing information on the conformation as well as the driving force， binding energy and interaction site of intermolecular interactions， which is an effective supplement and deeper exploration of real experiments. This review introduced the definition， software， force field， methods， general processes and new approaches of MD simulations. Combined with research examples， it focused on the important role of MD simulations in the studies of carbohydrate conformation， aggregation and the effect of processing on carbohydrates， and elucidated the great potential in resolving the interaction mechanisms between carbohydrates and other components. It is expected to provide theoretical guidance for the in-depth analysis of the conformational relationships of carbohydrates and the expansion of their application efficiency. © 2024 Chinese Institute of Food Science and Technology. All rights reserved.