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
Abstract:
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.