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New Frontiers in Characterizing Structure and Dynamics by NMR


Habeck,  M
Department Empirical Inference, Max Planck Institute for Biological Cybernetics, Max Planck Society;

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Nilges, M., Markwick P, Malliavin TE, Rieping, W., & Habeck, M. (2008). New Frontiers in Characterizing Structure and Dynamics by NMR. In Computational Structural Biology: Methods and Applications (pp. 655-680). New Jersey, NJ, USA: World Scientific.

Nuclear Magnetic Resonance (NMR) spectroscopy has emerged as the method of choice for studying both the structure and the dynamics of biological macromolecule in solution. Despite the maturity of the NMR method for structure determination, its application faces a number of challenges. The method is limited to systems of relatively small molecular mass, data collection times are long, data analysis remains a lengthy procedure, and it is difficult to evaluate the quality of the final structures. The last years have seen significant advances in experimental techniques to overcome or reduce some limitations. The function of bio-macromolecules is determined by both their 3D structure and conformational dynamics. These molecules are inherently flexible systems displaying a broad range of dynamics on time–scales from picoseconds to seconds. NMR is unique in its ability to obtain dynamic information on an atomic scale. The experimental information on structure and dynamics is intricately mixed. It is however difficult to unite both structural and dynamical information into one consistent model, and protocols for the determination of structure and dynamics are performed independently. This chapter deals with the challenges posed by the interpretation of NMR data on structure and dynamics. We will first relate the standard structure calculation methods to Bayesian probability theory. We will then briefly describe the advantages of a fully Bayesian treatment of structure calculation. Then, we will illustrate the advantages of using Bayesian reasoning at least partly in standard structure calculations. The final part will be devoted to interpretation of experimental data on dynamics.