Molecular simulation of food systems

Food scientists are applying concepts of molecular dynamics (MD) simulation in an attempt to better understand the complex processes and interactions that control food structure. An example of the application of MD simulation to the modeling of food! beverage relevant proteins is the adsorption of barley Lipid transfer proteins (LTP-1) and fungal hydrophobins to fluid interfaces. MD simulations of LTP-1 at air-water interfaces show that the molecule adsorbs at the interface without altering its structure (spreading), whilst at the oil-water interface limited unfolding of the molecule occurs. Molecular dynamics simulation has also been used extensively to study the conformation of monosaccharide and polysaccharide sugars in solution. Molecular dynamics simulation of triglycerides (TO) is more complex, and few studies have made any progress in studying the structure and dynamics of TO melts and crystals.