Multiyear simulation study provides breakthrough in membrane protein research

Laura Wolf

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Over the past decade, University of Chicago professor and INCITE investigator Benoît Roux has made great strides in biochemistry using Argonne Leadership Computing Facility resources. One of his recent discoveries fills in essential information inaccessible to experimentalists, and potentially crucial to new therapeutic drug design.

“Molecular machines”, composed of protein components, consume energy in order to perform specific biological functions. The concerted actions of the proteins trigger many of the critical activities that occur in living cells. However, like any machine, the components can break (through various mutations) and then the proteins fail to perform their functions correctly.

It is known that malfunctioning proteins can result in a host of diseases, but pinpointing when and how a malfunction occurs is a significant challenge. Usually very few functional states of molecular machines are determined by experimentalists working in wet laboratories. Therefore more structure-function information is needed to develop an understanding of disease processes and to design novel therapeutic agents.

The research team of Benoît Roux, a professor in the University of Chicago’s Department of Biochemistry and Molecular Biology and a senior scientist in the U.S. Department of Energy’s (DOE) Argonne National Laboratory Center for Nanoscale Materials, relies on an integrative approach to discover and define the basic mechanisms of biomolecular systems—an approach that relies on theory, modeling, and running large-scale simulations on some of the fastest open-science supercomputers in the world.

Computers have a