The computational investigation of thermal conductivity of 11S globulin protein for biological applications: Molecular dynamics simulation

From the globulin protein group, there is the globulin 11S family investigated in a protein fraction within an isolated structure. The thermal behavior of this protein is important for biological applications. Computer simulations based on the atomic arrangement of this bio-structure predict the thermal behavior. In the current computational study, the thermal behavior of 11S globulin using equilibrium molecular dynamics approaches (Green-Kubo method) is calculated. In this method, 11S globulin protein by C, H, N, O, S, and P atoms by using the DREIDING force-field. Numerically, our MD results for thermal conductivity (k) of 11S globulin protein in standard condition (T-0 = 300 K and P-0 = 1 bar) is 0.63 W/mK. Also, simulations indicate that the initial temperature and pressure are important effects on the thermal behavior of the modeled protein. By initial temperature/pressure enhancing in simulated structures, the thermal behavior is improved/decreased after t = 10 ns. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigates the thermal behavior of 11S globulin using computational simulations. The results show that the thermal conductivity of 11S globulin protein under standard conditions is 0.63 W/mK. The simulations also indicate that the initial temperature and pressure have significant effects on the thermal behavior of the protein.