Title:	Modelling of plant polymers
DNr:	SNIC 2016/1-411
Project Type:	SNIC Medium Compute
Principal Investigator:	Mikael Hedenqvist <mikaelhe@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2016-11-01 – 2017-11-01
Classification:	10601 10406 20599
Keywords:

Abstract

Proteins are a group of highly dynamic macromolecules and possess huge potential to be utilised for industrial products both for food and non-food purposes. In this research project we are going to explore the potential of the α-gliadin protein found in wheat plants which is capable of forming large networks at certain circumstances. Literature suggests that α-gliadin proteins are most likely involved in dough viscosity and extensibility, properties used for allowing bread become fluffy when baking. In addition, these characteristics are also exploited for production of bio-based plastics from wheat proteins. We are interested in identify further applications for this protein by modell the protein and simulate its behaviour during several different treatments. Previous experiments from our group suggested that wheat proteins particularly gliadins have potentials to form large macromolecular aggregates with organized supra molecular structures at nano-scale while modified with the chemicals and mechanical energy inputs. Gliaidn while modified with chemical chaperone ‘glycerol’’ and moulded at high temperature showed hierarchical arrangements in the form of hexagonal structures at nano-scale. With further addition of NH4OH and salicylic acid in small amounts, the nano-structured tends to show high order as bi-structural morphology in the form of hexagonal and additional structures. It would be of great interest to find out more of these organized supra molecular structures, and if the protein is capable to form other types of nano-structures as well. We will mainly be interested in how the shape of the protein makes transitions to different types of 3D structures under various sets of experiments and how the new shape will affect the properties of the protein. We will also be interested in exploring the proteins chemical reactivity in order to evaluate its ability to polymerise and form stable network structures. One or several reliable methods will be used to validate and calibrate the modelled protein, which enables prediction of the proteins behaviours. The validation methods will be decided depending on the variation of the different models properties and the precision one can validate them. Where some of the potential properties are density, solubility parameter (cohesive energy density), radius of gyration, mechanical properties (elastic modulus, stress and extensibility), protein secondary structure and degree of crosslinking. Possibly involve methods like x-ray and light scattering, HPLC, IR spectroscopy, tensile testing etc., to validate the predicted protein models.