X-ray crystallography is fundamental to our understanding of matter in chemistry and (molecular) biology. Many properties and interactions of molecules depend on their three-dimensional atomic structure. X-ray crystallography can resolve molecular structures to atomic resolution and is applicable to molecules and assemblies ranging in size from a few to thousands of atoms in organic, organometallic, inorganic and pharmaceutical compounds, to molecules containing 10 to 100 thousand atoms in large bio-molecules and bio-molecular assemblies like viruses and ribosomes. Our research group works along three main lines at the international forefront of structural biology and structural chemistry.
Our main focus is to understand molecular recognition and regulation in biomedical processes, such as the arrest of bleeding, infection and immunity. Structural data are critical: they provide detailed insights into the precise molecular interactions responsible for recognition and reveal the (sometimes substantial) structural changes upon complex formation associated with molecular regulation. Insights into these complex and detailed interactions are paramount to understanding the molecular mechanisms underlying the protein interaction networks and bio-complexity and to the development of novel therapeutic compounds. We also perform state-of-the-art single crystal structure determinations in collaboration with synthetic chemists. Model systems that mimic catalytic sites in proteins or synthetic catalysts to be used in the clean production of desired pharmaceuticals or materials are studied for a detailed understanding of the catalytic process at the molecular level. Finally, we develop a data-integration method based on the description of the diffraction process with physical parameters.