Simulations of Temperature and Pressure Unfolding in Soy Allergen Gly m 4 Using Molecular Modeling

This study aims at understanding the changes in the structural properties of Gly m 4 soy allergen due to the influence of temperature and pressure deviations. The primary emphasis was placed on analyzing the surface properties of suspected linear and conformational epitopes present in the Gly m 4 allergen. All three epitopes of Gly m 4 were studied and the results showed that the molecule has significant structural changes in terms of solvent accessible surface area (SASA) and radius of gyration which showed that the increased pressures resulted in compaction. However, at lower temperatures and higher pressures (300 K-6 kbar) swelling in the molecule was observed with a significant increase in the surface area. The study also tracked the changes in surface areas of individual residues that are part of the selected epitopes. Residues like D-27 and T-51 were found to have significant changes in their SASA due to temperature and pressure deviations.