Rutgers-Camden Biophysicist Innovates Drug Design through Virtual Interactions

CAMDEN – If proteins are the locks that drugs aim to open, then Rutgers–Camden biophysicist Grace Brannigan is a virtual locksmith.

As part of the Rutgers–Camden Center for Computational and Integrative Biology research faculty, Brannigan is working toward the design of new drugs not through the tradition of unintended consequences – like how a drug to treat hair loss led to the marketing of Viagra, or how Wellbutrin treats both depression and aids smoking cessation – but through figuring out the actual interactions between drugs and proteins.

To do this Brannigan, an assistant professor of physics at Rutgers–Camden, utilizes a highly rational approach through innovative computer software and support from a national supercomputer.

While current drugs, the keys, might be opening the locks of a singular examined protein, Brannigan points out that other locks of the human body – some 20,000 different proteins – they might also open are not known.

“In many cases researchers don’t know why a certain drug binds to a given protein. We know the before and the after, but we have yet to discover the why or how of the process,” she simplifies for a general audience. Not knowing the full impact of the drug, of course, can lead to known, and unknown, side effects and outcomes.

This is where the Brannigan Group comes in. Comprised of postdoctoral researcher Reza Salari, and Rutgers–Camden graduate and undergraduate students Thomas Westergard, Sruthi Murlidarin, Ruchi Lohia, and Scott Davis, the team has created simulations of proteins interacting with drugs to determine what binds best – notching the keys, or drugs, with optimal fits – and, in the process, innovating new knowledge of the locks.

The group then collaborates with other scientists, like those at the University of Pennsylvania, to test their virtual findings with an animal study. They also employ the world’s most powerful computing complex, the National Institute for Computational Sciences in Tennessee, to run calculations 25,000 times faster than an average computer.

“The idea behind new drug design is to be as rational as possible, accentuating what works best and eliminating what doesn’t. It strikes me as strange that you can make a world of drugs with no idea of how they’re acting,” Brannigan notes. “My research is not a creation of the key, but a kind of blueprint for what the key should look like.”

Brannigan joined the Rutgers–Camden faculty in 2011. She previously served as a research assistant professor at Temple University’s Institute for Computational Molecular Science. An NSF Graduate Fellow from 2001 to 2004, Brannigan earned her undergraduate degree in physics from Reed College and a doctoral degree in physics from the University of California-Santa Barbara, where she was a Herbert P. Broida Fellow.

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