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Brüschweiler's work on proteins could streamline development of drugs

Rafael Brüschweiler


The new techniques "allow us to more accurately understand protein behavior and function at all levels, how enzymes work, and how to develop drugs that bind to certain proteins," said Rafael Brüschweiler, the George Matthew Edgar Professor in Florida State's Department of Chemistry and Biochemistry and associate director for biophysics at the National High Magnetic Field Laboratory.

Given that there are hundreds of thousands of different proteins found in the human body, innovations such as Brüschweiler's that can streamline their analysis and understanding are viewed as most desirable in the scientific community.



The computational results critically rely on the shape of the protein's "energy landscape" - the conformational space available to that protein under physiological conditions. However, due to its complexity, improving characterizations of the energy landscape is a difficult and time-consuming undertaking. In fact, until recently, a computer simulation of a single protein that represented just a microsecond took several months. Now, with the aid of the powerful computer array at Florida State's High Performance Computing Center, it takes Brüschweiler and his group only a fraction of the time it once did.


"This has opened up a new way of becoming increasingly quantitative in our computations, which is key in developing a predictive understanding of the functions of proteins," Brüschweiler said.

"As computers continue to become ever more powerful, 'in silico' approaches to the understanding of proteins will play in increasingly important role. However, these approaches need to be calibrated first against quantitative experimental data, which makes the combination with NMR so powerful."

A paper describing the research was recently published in the German publication Angewandte Chemie (Applied Chemistry), one of the world's leading peer-reviewed chemistry journals. That paper, "NMR-Based Protein Potentials," is available here here.

"This is the culmination of a number of years of research on our part, so obviously we're excited about the progress we have made," Brüschweiler said. "While this is fairly basic research designed to develop a greater understanding of life at a molecular level, it opens up a range of possibilities for future advances by scientists all over the world."

"For example, it might be possible to develop and refine new drugs that target specific proteins in a certain way," he said. "Or to design new proteins that act as 'molecular machines' to perform specific functions in response to chemical stimuli."


By Barry Ray
11 October 2010


Rafael Brüschweiler
Florida State University Department of Chemistry and Biochemistry