Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

Molecular mechanisms play key roles at a fundamental and processing level, in innovative taste systems, functional and nutritional ingredients, and integrated solutions for the food, beverage and pharmaceutical markets. Incorporating a multiscale understanding of such mechanisms can provide greater insight into, and control of the relevant processes at play. Combining data from experiment, human panels and simulation through machine learning allows the construction of statistical models relating nano-scale properties to physiological outcomes and consumer tastes. This review will touch on several examples where advanced computer simulations at a molecular, meso- and multi-scale level can shed light into the mechanisms at play thereby facilitating their control. It includes a practical simulation toolbox for those new to in-silico modelling.