Automated Protein Structure Determination Methods
Résumé
This chapter focuses on computational approaches for automated protein structure calculation by NMR. Since the beginning of protein NMR structure determination, it has been perceived that sophisticated, computational approaches are most suitable for handling the high complexity of NMR spectra. Over recent years, strong efforts have been undertaken with the aim of replacing interactively performed, laborious NMR data analysis by computer expert systems to improve the efficiency and accuracy of the overall protein structure determination process. Current computational developments and good practices for automated NMR structure determination are described here, and major concepts underlying most of the commonly used automated routines are explained in detail.