Mechanical stability and thermal conductivity of β-barrel in green fluorescent protein by steered molecular dynamics

Abstract

Green fluorescent protein (GFP) is used as a biosensor for protein–protein interactions, co-translational folding and localization of different structures in cells, in which the mechanical stability and thermal conductivity of the β-barrels play a vital role. In this work, we first explore the mechanical and thermal properties of β-barrels in GFP by using the molecular dynamics simulations. Our results show that the β-barrel is destabilized once one strand is detached. Moreover, we also observe that the temperature relaxation processes of an unfolded state and the native state are nearly the same. Our dynamics simulations improve the understanding of mechanical stability of β-barrels and help to find nanoscale mechanism controlling energy transport in biomolecules.