Highlights of our Work
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ABC exporters are critical molecular machines that use ATP to pump xenobiotic molecules such as drugs across cell membranes. They often drive multidrug resistance, most prominently in cancer. However, the molecular mechanism of their function remains elusive. Building on previous work revealing how lipids stabilize the transporter structure, and in collaboration with the Mchaourab lab at Vanderbilt, the Resource used VMD 2.0 to model partially resolved cryo-EM lipids in an ABC exporter structure and simulated them with NAMD 3.0. The results provide yet another piece of evidence for competition between bound drugs and lipids. For more details, see our recent publication in Nature Communications.



