Development of software tools for protein structural and dynamic characterization

In this thesis I focused on the development of novel bioinformatic tools for the structural characterization of proteins. The protein structure of MMP-12 in solid state has been calculated and its crystal packing has been reconstructed using distance restraints and pseudocontact shifts (pcs), by implementing in Cyana a protocol for the simultaneous analysis of the intermolecular and intramolecular contributions to the pcs. The use of pcs and residual dipolar couplings (rdc) has been implemented in the program REFMAC5, for a joint refinement against X-ray and NMR data. A web portal for the analysis of paramagnetic data against the molecular structures has been developed.