Friday, 05 April 2013 at 11:30am
Room 1400 Biomedical and Physical Sciences Bldg.
Refreshments at 11:30
Speaker: Qiang Cui, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison
Title: “Multi-scale” Simulation of Processes in Membrane Proteins and Biomembranes: Methods and Applications
I'll discuss a number of topics that represent our efforts in developing reliable molecular models for describing chemical and physical processes in membrane proteins and biomembranes. This is an exciting yet challenging research area because of the multiple length and time scales that are present in the relevant problems. As an example of chemical processes in membrane proteins, I'll discuss the problem of proton pumping, several key mechanistic questions of interest and how sophisticated hybrid quantum mechanical/molecular mechanical (QM/MM) simulations can help glean new insights. As an example of problems that feature very different scales, I'll discuss the development of coarse-grained models that are useful for better understanding membrane deformations induced by amphiphiles, peptides and (hopefully) proteins, which are implicated in many fascinating membrane-mediate processes, such as mechanosensation, membrane translocation and membrane fusion. As a preliminary application, I'll discuss our recent studies of cell penetration peptides.