Title: From channel structure to solute permeability. What do we learn from MD simulations?

Abstract:
Amt/MEP/Rh proteins and aquaporin channels form two classes of integral membrane proteins expressed in all domains of life. They are typically considered as ammonia, water, and glycerol channels, but contradicting experiments triggered a lively debate whether such channels may also function as pathways for apolar solutes such as CO2, O2, and NO. To resolve the controversy, we have computed potentials of mean force (PMFs) for solute permeation across the Rhesus Rh50 channel. The results are compared to PMFs for solute permeation across lipid membranes and are interpreted in the light of our previous studies on aquaporin permeability.

The second part of the talk will provide an overview of recent simulations of spontaneous allosteric transitions of hemoglobin and briefly present methodological developments assessing functionally relevant collective motions in proteins.