Controlling Food Protein Folding and Aggregation: Challenges and Perspectives in Industry, Experiments and Simulation.

August 18, 2016 to August 20, 2016
Location : O´Brien Centre for Science University College Dublin Room E1-17/E1-18 and H2.40 (Sat) []


  • Erik Santiso (North Carolina State University, USA)
  • Fernando Luís Barroso da Silva (University of São Paulo, Brazil)
  • Donal MacKernan (University College Dublin, Ireland)




The proposed workshop comes at an ideal time in order to compare and creatively confront different modern approaches to food protein systems. Its primary purpose will be to cross-pollinate the different theoretical, experimental and simulation approaches in order to progress towards a unified description of the molecular mechanism to generate new functionalities and rheological properties, including mouth feel, and to enhance processing methods. Coarse-grained models [24], as well as more detailed ones should pave the way in this endeavour. The workshop will first present the state-of-the-art as well as induce constructive interactions between these different theoretical approaches, as well as with the available experimental data [25]. Besides the scientific aspects, we aim the establishment of new academic contacts between the participants. This will also contribute to push the present state-of-the-art of the field.
Three key issues or questions to be specifically discussed in the workshop are as follows.
(A) the accuracy of mesoscale models and phenomenological will be compared with molecular and where necessary quantum approaches[26] with appropriate modelling of pH and salt concentration both under equilibrium and shear conditions, for the eventual parametrization of the former, validated also by experiments.

(B) One of the challenges will include an adequate treatment of dynamical properties – including in particular rheological aspects important for food taste and processing alike.

(C) One open experimental and industrial question is whether environmental changes;
happen on a similar or slightly faster time scale than the protein unfolding, which would possibly explain the large variations in the end product that occur depending on minute variations in composition, temperature, flow rates etc. But this is only an educated guess, Another possible explanation would be simply a vast number of accessible metastable states. A central objective of the workshop would be to thrash out these ideas. Such an objective calls for the use of the most advanced methods of simulation, both from a rigorous perspective, and more pragmatically motivated phenomenological models, i.e. points (A) and (B) above, and with experiment.


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