Highlights of our Work

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The cellular membranes in humans, and in any other living cell, are composed of greasy molecules termed "lipids". While originally deemed as a simple medium, we now know that lipids are significant functional regulators for a variety of membrane proteins, including ligand-gated ion channels. As the name suggests, these channels are regulated by binding of specific chemical messengers, e.g., neurotransmitters in the brain, that induce opening of a pore for ions to travel from one side of the membrane to the other. A recent collaborative research between the Center and the group of Claudio Grosman focused on how lipids control the coupling between ligand binding and pore opening. Determining atomic-resolution structures of a ligand-gated ion channel complemented by simulations and free energy calculations performed with NAMD, we show that the response of the channel to ligand binding is completely eliminated in the absence of specific lipids required for activity. Our work highlights how specific protein-lipid interactions are involved in modulating protein functions, and paves the way for further examination of protein activities in complex membrane environments.

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

NAMD History: The Drama

In the 1980s Klaus Schulten let two students build him a supercomputer. This risky project, and a 1990s student revolt, led to NAMD. Now with 50,000 users worldwide, this article charts the colorful history of NAMD. By Lisa Pollack. Read more


Sticky Business: tethering geometry and protein stabilitySimulation reveals how bacterial organelle converts sunlight to chemical energyNAMD used to predict behavior of Protein ComplexesGiuseppe Licari, honorable mention recipient of the Beckman Image Contest



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