Assistant Professor Woonghee Lee in the department of chemistry has just been awarded an NSF grant to further the state-of-the-art computational tool “POKY” for automation of data analysis for biomolecular nuclear magnetic resonance (NMR) spectroscopy. Dr. Lee released the POKY software suite in 2021, which has been distributed to more than 10,000 users in more than 100 countries.
NMR spectroscopy is widely used for studying biomolecular functions through structural conformations, dynamics, and allostery. However, complex data interpretation and the lack of automation have been barriers to the NMR applications. The nearly $800,000 NSF award will help Dr. Lee and his POKY team develop these important tools, especially for solid-state NMR.
Prof. Lee comments, “This lack of automation often stems from poor and complex data quality, which hampers the successful automation of individual analysis steps. Many in the biological community have been hesitant to adopt powerful NMR methods due to a steep learning curve, which partly due to the lack of a user-friendly end-to-end software platform. With this NSF award, we will improve the software environment for biomolecular NMR studies by developing and employing an integrated artificial intelligence (AI) platform around the POKY software suite."