Molecular Dynamics Simulation for Heat and Mass Transfer in Food Products/Processing

Abstract

The food molecules consist of vast number of minor and major components with varying compositions. The main classifications consist of carbohydrates, proteins, fats, and other small biomolecular components. The carbohydrates, proteins tend to deform their structures in presence of other components through molecular interactions. Earlier experimental studies focused on the qualitative confirmation of processes underlined in food molecules changes. However, the food consists of biomolecules which are dynamic in nature. The time evolution of the molecule conformational changes is hard to predict by experiments. The in silico examination by molecular dynamics (MD) simulations in the order of nano- and picoseconds thus facilitates us to understand the process at molecular level. In this chapter, an outline of MD simulations is mentioned focusing on food components. The physical properties such as glass transition temperature studies, structural features such as radius of gyration, root mean square deviation, and solvent accessible surface area are studied using MD simulations. The intra- and intermolecular hydrogen bonds made significant contribution for the protein stability. The MD simulations have revealed various structural features for the conformational changes with external stimulus such as temperature, pressure, and concentrations. The effect of temperature breakdowns the primary interactions like hydrophobic interactions, electrostatic interactions, and hydrogen bonds between the intra- and intermolecules.