Lipid membranes of biological cells host membrane proteins whose functioning is essential for the cell, for example, these proteins transport ions across membranes, participate in signaling networks, or catalyze the breaking and forming of covalent bonds. Of fundamental interest here is proton binding and proton transfer, as the functioning of numerous proteins involves proton-binding reactions.

We seek to understand general physical chemical principles of how membrane proteins couple changes in protonation with changes in protein and water dynamics. To this end we develop algorithms that use concepts from graph theory and social sciences, and apply these algorithms to analyze large data sets from atomistic numerical simulations. From computations with quantum mechanics we derive a mechanistic view of proton transfers at complex bio-interfaces.

Speaker: Prof. Dr. Ana-Nicoleta Bondar (Freie Universität Berlin)