ABSTRACT
ABSTRACT Numerical simulations play an increasingly important role in biological solid-state nuclear magnetic resonance (NMR) spectroscopy. This is ascribed to several factors. First, the pulse sequences used for efficient tailoring of the Hamiltonians to provide the desired coherence/polarization transfers or structural information become increasingly complicated in our wish to meet increasingly rigid specifications. Second, with an increasing tendency to use uniformly or extensively isotope-labeled samples to get all the information out of one or few samples, the spin systems that should be handled and interpreted inevitably grow larger than the more typical two-spin cases on which much of our technology is based. Third, with the two former complications there will be an interest in using software to design pulse sequences with optimum performance. Fourth, the extraction of parameters from one or several nuclear spin interactions from solid-state NMR spectra will
often require computer simulations to provide accurate values for the parameters subsequently transferred to structural calculation software. Adding these elements up, it is foreseen that the development and availability of efficient software platforms for calculation of solid-state NMR experiments is — and, indeed, will be more so — a key element in the continued fast progress of biological solid-state NMR.
