Research and teaching
Dr. Rauk’s research is in the area of Chemical Physics and has to do with the electronic structure of (bio) molecules and its relationship to their physical, chemical, and spectroscopic properties. More specifically, the research involves 1) a fundamental examination of the mechanisms and consequences of metal ion initiated oxidative damage to peptides, proteins, and lipids and 2) determination of peptide-peptide interactions and the design of peptidic inhibitors of beta sheet formation. In the first part, the structures and reactivities of cationic and neutral free radicals derived from amino acid residues and lipids are determined by ab initio electronic structure methods. Such free radical activity underlies all inflammatory events, and occurs in cardiovascular events such as heart attacks and strokes, in specific neurological disorders such as Alzheimer’s and Parkinson’s, in cataract formation, and in general aging. In the second part, computer-assisted drug design is applied to prevent the aggregation of the amyloid beta peptide into the toxic oligomers that cause nerve cell death in Alzheimer’s disease. Electronic structures of molecules are determined by use of standard electronic structure packages (e.g. GAUSSIAN XX) and techniques encompass quantum mechanical (QM), molecular mechanical (MM), and combined QM/MM calculations, as well as molecular dynamics (MD) with GROMACS. The work involves numerous international collaborations.