Calculation and Prediction of Structural Nmr Shifts in Respiratory Proteins

摘要: Publisher Summary Nuclear magnetic resonance (NMR) is a significant tool in the determination of three-dimensional protein structures, driven by advances multi-dimensional NMR techniques. These techniques exploit nuclear overhauser effect (NOE) to extract distances between particular nuclei. can then be used as constraints conjunction with energy minimization determine native structure solution. This chapter describes calculating chemical shifts macromolecules and prediction structural respiratory proteins. Various approaches are taken calculate macromolecules. Empirical relations for experimentally observed proteins known discussed chapter. Theoretical methods developed; ab initio calculation limited molecules that quite small relative Small changes electronic readily manifested shielding. result from non-covalent interactions, such electrical perturbation, ring currents, anisotropy described classical approaches. long-range influences also this However, variation covalent bonding, bond lengths angles, quantum mechanically. The property correlations