Theory and Applications of Magnetic Resonance to Biomolecules in solution and in the solid state

This thesis aims at expanding the applicability of Magnetic Resonance to biological systems. The presented work relies upon a fine interplay among the development of theoretical models, their numerical implementation and their experimental verification, and can be conceptually divided in two parts. Part I, “Theoretical Chemistry for NMR”, proposes a novel approach for the structural refinement through the combined use of paramagnetic NMR and Quantum Chemical calculations, and the recent advancements of a method aimed at studying the conformational heterogeneity of flexible macromolecules. Part II, “NMR for Biomaterials”, describes the experimental results obtained in the frame of a project for the development of a prototypical protein-based catalyst for water depuration. The atomic-level characterization of the interactions among the components of a hybrid composite, by means of solid-state NMR combined with other techniques, is provided. A denoising method for 2D solid-state NMR spectra is also presented.