Molecular modeling tools to characterize the structure and complexation behavior of carbohydrates

•Molecular modeling is a useful tool in food carbohydrate research.•Computer simulations provide molecular-level structural and dynamic information.•Recent molecular modeling studies were applied to carbohydrate systems.

Carbohydrates are major components of foods and some of them, notably starches, are utilized as carriers for encapsulation of small molecules. Although extensive research on carbohydrates has focused on using experimental approaches to study the structure and complexation behavior of small molecules by carbohydrates, a deep understanding of the molecular mechanisms, such as the interactions between carbohydrates and water and other solvents, and how the carbohydrates encapsulate small molecules, is needed for the development of novel applications. Computer-aided molecular modeling has unique capability to provide molecular insights of these interactions, and with the advances in methodology and hardware development, it can be effectively applied to complex systems related to food science.The present mini-review introduces recent progress of studies of molecular modeling as applied to carbohydrate systems. Through the review of pertinent references on the topic it can be concluded that the main focus on molecular modeling of these systems has been to elucidate mechanisms of complexation as well as the characterization of carbohydrates solvation with a number of solvents, notably water.