First principles study of coherent electron/spin transport across metallothionein: A cadmium-binding protein

Abstract

Metallothioneins (MTs) play an important role in controlling the concentration of heavy metals in the body by forming metal-thiolate clusters. In addition, the proteins can scavenge free radicals, to exhibit an antioxidant effect. To clarify the precise physiological function of these proteins, it is necessary to examine the non-equilibrium state of electron/spin transport in the molecule. In this study, coherent spin transport in MTs connected to metal electrodes has been calculated to examine the behavior of the molecule toward spin flow (radicals) in the body. The estimated values of conductance were found to be very low, while the spin polarization appears to derive considerable spin filtering. Furthermore, spin polarization did not localize on cadmium but on the sulfur atoms of cadmium-thiolate clusters. These results confirmed that cysteine plays an important role in the scavenging of free radicals even when forming the cadmium-thiolate cluster.Significance Statement.The purpose of this study is to better understand how spin polarization (induced radical) flows in metallothionein, even if it forms cadmium-thiolate clusters. This is important because it can be known where the radical is stored and processed in the body. Our results provide a guide to examine non-equilibrium electron transient in the metallothionein by observing the single-molecule electric conduction with scanning tunneling microscope.