Simulations of large pores

Gerhard Hummer

In my presentation, I will show how molecular dynamics (MD) simulations have given us insight into the molecular assembly and function of gasdermins. As part of the innate immune response of higher organisms as well as certain bacteria, the proteolytic removal of an autoinhibitory domain drives gasdermins to the cell membrane where they form large lytic pores. I will also show how we use MD simulations to gain insights into the structure and function of the nuclear pore complex by studying its dynamics, its physicochemical properties and its response to mechanical perturbations.