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Thermal conductivity and conductance of protein in aqueous solution: Effects of geometrical shape.

Ikuo KurisakiSeiya TanakaIchiro MoriToshihito UmegakiYoshiharu MoriShigenori Tanaka
Published in: Journal of computational chemistry (2022)
Considering the importance of elucidating the heat transfer in living cells, we evaluated the thermal conductivity κ and conductance G of hydrated protein through all-atom non-equilibrium molecular dynamics simulation. Extending the computational scheme developed in earlier studies for spherical protein to cylindrical one under the periodic boundary condition, we enabled the theoretical analysis of anisotropic thermal conduction and also discussed the effects of protein size correction on the calculated results. While the present results for myoglobin and green fluorescent protein (GFP) by the spherical model were in fair agreement with previous computational and experimental results, we found that the evaluations for κ and G by the cylindrical model, in particular, those for the longitudinal direction of GFP, were enhanced substantially, but still keeping a consistency with experimental data. We also studied the influence by salt addition of physiological concentration, finding insignificant alteration of thermal conduction of protein in the present case.
Keyphrases
  • living cells
  • protein protein
  • molecular dynamics simulations
  • amino acid
  • aqueous solution
  • molecular dynamics
  • molecular docking
  • machine learning
  • small molecule
  • cross sectional
  • quantum dots
  • data analysis
  • big data