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