----------------------------------------------------------------------- BIOINFORMATICS COLLOQUIUM College of Science George Mason University ----------------------------------------------------------------------- Coordination Chemistry Studies of Metal-Organic Species in Aqueous Solution Orkid Coskuner National Institute of Standards and Technology Abstract: Metal-organic species play important roles in diverse areas such as physiological processes, receptor binding of potential medicaments, and drug metabolism. In studies involving the structure of metal-organic complexes a description of the ligand interactions with transition metal ions poses a challenge due to the possibility of multidentate coordination bonding that can be most accurately treated at the quantum mechanical level. In general, the structure of metal-organic species in aqueous solution has been debated based on x-ray absorption and NMR measurements with different interpretations proposing different coordination. These debates must be resolved not merely for scientific interest but because the use of an incorrect coordination might lead to the wrong interpretation of bioactivity and kinetics data. A theoretical strategy will be proposed to predict the coordination of transition metal ions in metal-organic complexes in aqueous solution by employing various ab initio calculations, classical molecular simulations, and Car-Parrinello molecular dynamics simulations.