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Deciphering Protein Dynamics from NMR Data Using Explicit Structure Sampling and Selection

Yiwen Chen ^* , Sharon L. Campbell ^* and Nikolay V. Dokholyan ^*

^* Department of Biochemistry and Biophysics, Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina

Correspondence: Address reprint requests to N. V. Dokholyan, Tel.: 919-843-2513; E-mail: dokh{at}med.unc.edu.

Perhaps one of the most prominent realizations of recent years is the critical role that protein dynamics plays in many facets of cellular function. While characterization of protein dynamics is fundamental to our understanding of protein function, the ability to explicitly detect an ensemble of protein conformations from dynamics data is a paramount challenge in structural biology. Here, we report a new computational method, Sample and Select, for determining the ensemble of protein conformations consistent with NMR dynamics data. This method can be generalized and extended to different sources of dynamics data, enabling broad applicability in deciphering protein dynamics at different timescales. The structural ensemble derived from Sample and Select will provide structural and dynamic information that should aid us in understanding and manipulating protein function.