Calculation of the thermal conductivity of human serum albumin (HSA) with equilibrium/non-equilibrium molecular dynamics approaches

AZ Ashkezari and NA Jolfaei and NA Jolfaei and M Hekmatifar and D Toghraie and R Sabetvand and S Rostami, COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE, 188, 105256 (2020).

DOI: 10.1016/j.cmpb.2019.105256

Background and objective: Human serum albumin (HSA) controls the flow of numerous chemical struc-tures and molecules in the cardiovascular system. So, thermal conductivity of this atomic compound is important in medicinal applications. Methods: In this work, the thermal conductivity of HSA is calculated with equilibrium/non-equilibrium molecular dynamic approaches. In these methods each HSA molecule is exactly represented by C, N, O and S atoms and their implemented dreiding potential. Finally by using Green-Kubo and Fourier's law the thermal conductivity of HSA/H2O mixture is calculated. Results: Our calculated rates for thermal conductivity via equilibrium/non-equilibrium molecular dynamics methods are 0.496 W/m K and 0.448 W/m K, respectively. The calculated thermal conductivity for this structure was very close to the thermal conductivity calculated for water molecules which were re-ported by other research groups. Furthermore our simulated structures show that thermal conductivity of HAS/H2O mixtures has inverse relation with HAS molecules numbers and temperature of simulated atomic structures. Conclusions: Comparing thermal conductivity from equilibrium/non- equilibrium molecular dynamics methods for HAS/H2O shows that EMD and NEMD results are reliable and EMD calculated results are higher than NEMD results. (C) 2019 Elsevier B.V. All rights reserved.

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