Highlights of our Work
The serotonin transporter (SERT) is a protein in the cellular membrane of neurons that is responsible for the uptake of the neurotransmitter serotonin from the synapse back into the cell. Lipid-protein interactions have been demonstrated to regulate the transport properties of SERT. To understand the underlying mechanism, we collaborated with Eric Gouaux's lab at OHSU and investigated the binding of lipids to SERT using cryo-EM and molecular dynamics simulations. Our enhanced sampling simulations (performed in NAMD and analyzed in VMD) successfully captured a specific lipid that binds to a binding site in SERT. This site can also accommodate the substrate serotonin to trigger its transport. Therefore, binding of lipids to it is a putative mechanism for lipid-modulated function of SERT. For more details, see our recent publication in PNAS.

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

Computer Modeling in Bionanotechnology-The History

Since 2001 Illinois scientists have innovatively used molecular dynamics to simulate biological molecules combined with nanodevices. It turns out that the computational microscope is the quintessential imaging tool for these bionano systems. By Lisa Pollack. Read more


Auburn University hosts the 60th edition of the Renowned Computational Biophysics WorkshopVMD Programmer Position AvailableAuburn WorkshopTargeting Lipid-protein interactions to fight cancer



  • 23 Oct 2023 - Jie Liang

  • Remembering Klaus Schulten

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