Highlights of our Work
BmrCD, a multidrug transporter, plays a critical role in drug efflux in bacteria closely related to Staphylococcus aureus. The transporter harvests the energy of ATP to pump drugs out of the cell, thus creating resistance against drugs such as antibiotics. The mechanism of this pumping effect strongly relies on interactions with the lipids in the membrane. To elucidate these underlying protein-lipid interactions, we used VMD to model partially resolved cryo-EM lipids in BmrCD structures solved by the Mchaourab lab at Vanderbilt and simulated their behavior in a bulk membrane using GPU-accelerated NAMD 3.0 at the Center. Simulations revealed that BmrCD engages in an extensive network of interactions with lipids in multiple conformations, elucidating the stabilization of the solved structure. For more details, see our recent publication in Nature Communications.
Editorials

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

Quantum Biology and Polyenes-When Theorists and Experimentalists Unite

Starting with a discovery at Harvard in 1971 of a hidden state, Klaus Schulten spent a large portion of his career demystifying the polyenes, versatile molecules central to vision and photosynthesis. By Lisa Pollack. Read more

Announcements

2024 Computational Biophysics WorkshopDouble HPCWire awards for HyunAuburn University hosts the 60th edition of the Renowned Computational Biophysics WorkshopVMD Programmer Position Available


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Seminars

  • 05 Feb 2024 - Yaroslava Yingling
  • 15 Feb 2024 - Yi Wang
  • 19 Feb 2024 - Miguel Machuqueiro

  • Remembering Klaus Schulten

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