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 as a result of the influence of the 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 and 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, such as D-27 and T-51, were found to have significant changes in their SASA as a result of temperature and pressure deviations.