Zur Umsetzung der Ziele im Rahmen der Exzellenzinitiative mit ihrem Zukunftskonzept "International Network University" dient die Einrichtung einer Universitätsprofessur "Theoretische Molekulare Biophysik"  

Abstract zum Vortrag 

Theoretical biophysics of membrane protein function and lipid interactions

Ana-Nicoleta Bondar

Department of Physics, Freie Universität Berlin

Membrane proteins function in the fluid lipid bilayers that surround various compartments of the cell. The insertion of a membrane protein into the lipid bilayer is often facilitated by complex protein machineries, such as the Sec protein secretion complex. The structure and conformational dynamics of the membrane protein are largely influenced by hydrogen bonds. How dynamic hydrogen bonds and the surrounding lipid bilayer influence membrane protein structure, dynamics and function, is a key question that we address with molecular dynamics simulation techniques.

Proton transfer reactions are involved in essential cellular processes such as transport of protons across cell membranes, or light-driven water splitting by the Photosystem II complex. The local proton transfer reaction couples to the dynamics of the protein and water molecules. To understand proton transfer mechanisms and the coupling between proton transfer, protein and water dynamics, we perform hybrid quantum mechanical/molecular mechanical computations, classical all-atom molecular dynamics simulations, and develop tools to analyze dynamic water wires in proton-transfer systems.