Highlights of our Work
ABCG2, which is a crucial protein in development of multidrug resistance in cancer cells, is a transporter machine, acting like a vacuum cleaner in the membrane that removes a wide range of drugs from the cell. Given its heavily fatty environment, it's not surprising that its function is highly influenced by lipids and cholesterol. To shed light on the underlying mechanism, cryo-EM and functional assays in the Locher lab at ETH Zürich, were combined with computational microscopy using NAMD and VMD at the Center, to discover, for the first time, that lipids can enter the protein's binding pocket and directly interact with the bound drugs. More interestingly, cholesterol is found to guard the binding pocket's gates from other lipids, thus accelerating the transport function of the protein. Read more about the study in a recent PNAS paper.

The Future of Biomolecular Modeling

A 2015 TCBG Symposium brought together scientists from across the Midwest to brainstorm about what's on the horizon for computational modeling. See a summary of what these experts foresee. Read more

TCBG and the National Strategic Computing Initiative

Now that the U.S. has a clear directive to build an exascale computer, Klaus Schulten weighs in on what this could mean for the field of computational biophysics. Read more


Targeting Lipid-protein interactions to fight cancerGoing After LipidsMultiple VMD/NAMD research programmer positions availableUI News:Spike Protein Flexibility Enhanced by Post-translational Modifications in Human Cells



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