Woonghee Lee of Markley Lab earns grant to improve NMR computation

Woonghee Lee in the lab of biochemistry professor John Markley plans to improve data analysis for the burgeoning technique of solid-state nuclear magnetic resonance (NMR) spectroscopy thanks to a grant from the National Science Foundation.

NMR studies require sophisticated instrumentation, such as that located in the National Magnetic Resonance Facility at Madison (NMRFAM) housed in the UW–Madison Department of Biochemistry. But gathering data on the instruments is only half the challenge. Data must be analyzed to transform the data read out to something researchers can interpret and use.

The more traditional technique of solution NMR has multiple computational methods to automate this analysis, much of it developed by Lee. The almost $700,000 NSF award will help Lee, and a graduate student and postdoctoral researcher, develop these important tools for solid-state NMR.

Photo of Markley and Lee.
John Markely (left), professor of biochemistry and director of NMRFAM, and
lab member Woonghee Lee. Photo: Robin Davies.

“We already have the instruments to do solid-state NMR but the tools to interpret the data have not kept up,” Lee explains. “The data profile is somewhat different than solution NMR so we need to develop new tools that have analogous functions so we can continue to expand work in solid-state NMR.”

Solid-state NMR allows scientists to gather data and solve the structure of a wider variety of proteins than possible with more traditional techniques. Solid-state is more unhindered by protein size and doesn’t need to be suspended in solution. This is more suitable for important kinds of proteins, some for example that are thought to be involved in neurodegenerative disease. Solving the structure of proteins and other molecules is a first step in the discovery of drug targets that can be probed for treatments.

“It currently is the fastest growing branch of NMR spectroscopy because of all of the new opportunities that are becoming available,” says Markley, the director of NMRFAM. “Woonghee has been the major developer of NMR software here in NMRFAM over the past several years, and his NMRFAM-SPARKY software package is the most popular one worldwide for working with solution NMR data. He is a great scientist to lead this effort.”

Lee’s work will entail a long list of software development. He and his group will develop, test, perfect, and release a full automation and visualization system complete with the creation of algorithms, visual tools and dashboards, databases, web services, YouTube video tutorials, and more.

“I’ve been working on NMR automation my entire research career and with solution NMR you can push a button and go from data to results,” says Lee, who has been with the department since 2008 and got his Ph.D. under Markley in 2013. “It’s our goal to get there with solid-state NMR too so more scientists are able to utilize it in their important research on biomedical challenges.”

Any researcher anywhere in the world will be able to go online and utilize the new technology. As a nationally-funded facility, NMRFAM provides technology research and development, training, and dissemination as a service to scientists around the world.

“Having scientists who run experiments and gather data in the same place as those developing new software to analyze that data is why NMRFAM is a powerful facility,” Markley says. “This software will speed up the process and increase the productivity of NMRFAM, but since it’ll be freely available to others, it will help advance the entire field.”