Molecular dynamics simulation of thermal characteristics of globulin protein dissolved in dilute salt solutions using equilibrium and non- equilibrium methods

H Peng and LP Dang and D Toghraie, JOURNAL OF THERMAL BIOLOGY, 113, 103505 (2023).

DOI: 10.1016/j.jtherbio.2023.103505

The aggregation of 7S globulin protein (7SGP) in mature soybean (Glycine max) seeds is an extracellular matrix protein. This atomic compound can be detected in various food products. So, this protein structure's thermal properties (TP) can be important for various food industry products. Molecular Dynamics (MD) simulations describe the atomic arrangement of this protein and forecast TP of them in various initial conditions. The present computational work estimates the 7SGP thermal behavior (TB) by equilibrium (E) and non-equilibrium (NE) methods. In these two methods, the 7SGP is represented using DREIDING interatomic potential. MD outputs predicted 0.59 and 0.58 W/mK values for thermal conductivity (TC) of 7SGP at T0 = 300 K and P0 = 1 bar using E and NE methods. Furthermore, computational results represented that the pressure (P) and temperature (T) are significant factors for the TB of 7SGP. Numerically, TC of 7SGP reaches 0.68 W/mK, 0.52 W/mK by T/P increasing. MD results predicted the interaction energy (IE) between 7SGP and aqueous media could fluctuate between-110.64 and 161.53 kcal/mol by the change in T/P after t = 10 ns?These results should be supposed to design new methods for various food industry purposes, such as producing and processing edible oils.

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