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Supercomputing the Dopamine Transporter

Michelle Sahai, Postdoctoral Associate, Weill Cornell Medical College of Cornell University

Michelle Sahai, Postdoctoral Associate,
Weill Cornell Medical College of Cornell University

Over at TACC, writes that researchers are using the Stampede supercomputer to study a common link between addiction and neurological disease.

Dopamine is a neurotransmitter that plays an important role in our cognitive, emotional, and behavioral functioning. When activated from outside stimuli, nerve cells in the brain release dopamine, causing a chain reaction that releases even more of this chemical messenger. To ensure that this doesn’t result in an infinite loop of dopamine production, a protein called the dopamine transporter reabsorbs the dopamine back into the cell to terminate the process. As dopamine binds to its transporter, it is returned to the nerve cells for future use.

Using supercomputer resources, Michelle Sahai from Cornell Medical College is able to observe the binding of dopamine and various drugs to a 3D model of the dopamine transporter on a molecular level. According to Sahai, the work requires very long simulations in terms of microseconds and seconds to understand how drugs interact with the transporters.

XSEDE-allocated resources are fundamental to helping us understand of how drugs work. There’s no way we could perform these simulations on the machines we have in house.”

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