Prof. Dr. Ulrich Kleinekathoefer
Theoretical Physics
Jacobs University
Bremen, Germany

Tuesday, September 27, 2011
2:00 pm (CT)
3269 Beckman Institute

Abstract

Ion transport through outer membrane porins is simulated using applied-field molecular dynamic (MD) simulations. The temperature dependence of the conductance is determined at different salt concentrations and the results agree nicely with experimental findings. Using the atomistic details obtained from the simulations, it is possible to analyze the behavior of the pore and ions during the simulations. In addition to the transport of simple salts like KCl, we study the transport of ionic liquid molecules, i.e., more bulky ions. Studies on the the active transport of substrate molecules through the transporter AcrB will conclude the talk.