Proteins containing transition metal atoms play crucial role in charge-transfer processes in living organisms. Electronic properties of such metalloproteins, important for understating of their functionalities as well as for their bioelectronic applications, are experimentally studied mostly by electrochemical methods, i.e. on the heterogeneous electrode/protein interfaces. However, atomistic and electronic structure of these interfaces are often unclear preventing understanding of the transport processes in more details. Aim of this project is to design computer-simulation-based methodology able to explain relations among atomistic structure of the interfaces, their electronic properties and kinetics of the electron transfer in various environments. The simulations will be performed by non-equilibrium molecular dynamics combined with quantum-mechanical approaches based on density functional theory. The project should contribute to elucidation of charge transfer on the heterogenous biointerfaces which is important not only from fundamental point of view but also for further applications.
Futera Zdeněk Ph.D.