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.
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.
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VMD Illuminated
The software program VMD is a visualization and analysis tool that goes where no microscope can. Trace the trajectory of its development over the last two decades. By Lisa Pollack.
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Recent Publications All Publications
- The carboxy terminus causes interfacial assembly of oleate hydratase on a membrane bilayer. J. Biol. Chem., 105627. 2023.
- Asymmetric conformations and lipid interactions shape the ATP-coupled cycle of a heterodimeric ABC transporter. Nat. Commun., 14:7184. 2023.
- Myr-Arf1 conformational flexibility at the membrane surface sheds light on the interactions with ArfGAP ASAP1. Nat. Commun., 14:7570. 2023.
- Application Experiences on a GPU-Accelerated Arm-based HPC Testbed. Association for Computing Machinery, HPC Asia '23 Workshops. 2023.
- VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations. J. Chem. Inf. Model., 63:4664-4678. 2023.
- Quinoline Thiourea-Based Zinc Ionophores with Antibacterial Activity. J. Med. Chem., 66:11078-11093. 2023.
- Structures and membrane interactions of native serotonin transporter in complexes with psychostimulants. Proc. Natl. Acad. Sci. USA, 2023.
Highly Cited
Principal component analysis and long time protein dynamics. Journal of Physical Chemistry, 100:2567-2572, 1996.
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Click here for other highly cited papers





