Molecular Simulations of Food Biomolecules

Molecular simulation continues to make an important contribution to the study of complex food systems, complementing experimental efforts to understand and manipulate food structure. The past few years have seen an increase in the complexity of systems studied, with large multicomponent systems routinely studied. For protein systems there have been advances in the simulation of protein-based Pickering emulsifier systems, such as zein particles, both as emulsifiers and as carriers of food additives such as phenolic antioxidants. Similarly, studies have moved beyond investigating just the effects of thermal processing on protein structure to include novel processing techniques involving electrical fields and high pressure and to find out how they can induce protein denaturation. The advances in the simulation of triglycerides have been particularly notable. The widespread application of coarse-graining of triglyceride structures enabled a detailed study of triglyceride crystallization and melting not yet obtained with conventional all-atom molecular dynamics. Recent polysaccharide simulations have focused on understanding the solution structure of the molecules. Simulation of inclusion complexes between starch and fatty acids that alter starch functionality and limit digestibility has revealed the importance of the starch helical secondary structure in this process. Finally, the mechanisms of the sol–helix transition during gelation of carrageenans and the adsorption of pectin structural domains at oil–water interfaces are discussed.