Molecular dynamics, mesoscale and multiscale simulations for Food Science
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. Through a hands-on approach with participants, the school will explore several representative 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. Some of the examples will be drawn from specific cases proposed by the participants themselves. The school will also introduce a practical simulation toolbox for those new to in-silico modelling, including the basic use of High Performance Computing.
The themes of the school will include the following.
Coarse-grained simulations which allow the exploration of mesoscale properties of food colloids, such as sols, foams, emulsions and gels
Molecular dynamics simulations which allow the exploration of molecular processes such as the unfolding or denaturation of proteins occurring in thermal processing, or the non-covalent binding of tastants to receptors in the tongue
Rare-event methods which allow through suitable sampling techniques allow activated processes to be explored, which otherwise would be out of reach of current computer resources
Constant pH simulations which allow the exploration of the effect of changes of solution pH on protein complexes
QSAR statistical methods which allow physiological outcomes including perception of taste to be related to molecular properties of food constituents
Molecular dynamics; multiscale; coarse graining; rare-event methods; constant pH simulation; QSAR; GPCR.
This school emanates from a review by the organisers recently accepted for publication in the Annual Review of Food Science and Technology entitled Understanding and Controlling Food Protein Folding and Aggregation and Taste: Perspectives from Experiment and Simulation.
While this review dealt with some specific aspects of food science, it is thought that the generated interest in simulation methods by the food science community could warrant a school to explore more general ideas or more specific issues that could be of specific interest to the student cohort and could be explored further in tutorial/practical format.
Fernando Luís Barroso da Silva (University of São Paulo) - Organiser
Jean-Christophe Jacquier (University College Dublin) - Organiser
Donal MacKernan (University College Dublin) - Organiser
Simon Wong (Irish Centre for High-End Computing) - Organiser
Erik Santiso (North Carolina State University) - Organiser