Numerical Simulations in Biological Solid-State NMR Spectroscopy

Abstract Numerical simulations play an increasingly important role in biological solid-state NMR spectroscopy. In this chapter, we describe some of the most important tools currently used for numerical simulations in solid-state NMR, including a brief theoretical section to provide the basic definitions. The most powerful tools involve general computer software packages, enabling simulations of essentially all types of experiments with flexibility similar to that of a modern NMR spectrometer. Supplementary software includes programs that allow easy establishment of typical anisotropic tensor information for the numerical simulations as well as visualization of molecular structures with attached graphics of NMR-relevant information such as peptide planes, chemical shielding tensors, etc. Based on these tools, we describe the use of numerical simulations for experiment evaluation, with examples from rotating as well as uniaxially oriented samples. The subsequent part describes the use of computer software for design of solid-state NMR experiments, based on standard non-linear optimization methods as well as optimal control theory. The final section demonstrates the use of numerical simulations for extraction of information about structure and dynamics from experimental spectra based on various widely different applications.

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