To further understand the effects of drug abuse, Sahai and other researchers in the Harel Weinstein Lab at Cornell are delving into drug interactions on a molecular level.
Using supercomputer resources, she 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.
Through the Extreme Science and Engineering Discovery Environment (XSEDE), a virtual cyberinfrastructure that provides researchers access to computing resources, Sahai performs these simulations on Stampede, the world's 7th fastest supercomputer, at the Texas Advanced Computing Center (TACC).
"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. Through TACC as an XSEDE service provider, we can also expect an exponential increase in computational results, and good customer service and feedback."
Ultimately, Sahai's research will contribute to an existing body of work that is attempting to develop a cocaine binding inhibitor without suppressing the dopamine transporter.
"If we can understand how drugs bind to the dopamine transporter, then we can better understand drug abuse and add information on what's really important in designing therapeutic strategies to combat addiction," Sahai said.
A Common Link in the Research
While Sahai is still working to understand drug abuse, her simulations of the dopamine transporter have contributed to published research on Parkinson's disease and other neurological disorders.
In a collaborative study with the University of Copenhagen, Copenhagen University Hospital, and other research groups in the U.S. and Europe, researchers revealed the first known link betw
|Contact: Faith Singer-Villalobos|
University of Texas at Austin, Texas Advanced Computing Center