National Center for Computational Sciences

PI: Benoit Roux, Argonne National Laboratory/University of Chicago

The cell membrane represents the physical and functional boundary between living organisms and their environment. Membrane-associated proteins play an essential role in controlling the bidirectional flow of material and information, and as such, they are truly “molecular machines” able to accomplish complex tasks. Large-scale gating motions, occurring on a relatively slow time scale, are essential for the function of many important membrane proteins such as transporters and channels. Many biological processes of interest to the Office of Science are mediated by membrane-associated proteins, ranging from biocatalysis of potential fuel stocks to the production and pumping of rare and unique compounds to the detoxification of organic waste products. The long-term goal of this study is to understand how the membrane-associated molecular protein machines are able to carry out their function.