Welcome to the Merz Research Group
We are involved in research at the interface between the computational sciences and biology. We work on a number of problems and collaborate with experimentalists at every opportunity. Research areas of most interest include computer-aided drug design (CADD), using the Movable Type method to compute free energies, enthalpies and entropies of biological processes, metalloenzymes and metal ion homeostasis, development and application of linear-scaling quantum mechanical methods to biological problems and NMR and X-ray structure refinement using classical and quantum mechanical methods. For further details go to the research section and look over our publications.
Metal ions play significant roles in numerous fields including chemistry, geochemistry, biochemistry and materials science. With computational tools increasingly becoming important in chemical research, methods have emerged to effectively face the challenge of modeling metal ions in the gas, aqueous and solid phases. Herein we review both quantum and classical modeling strategies for metal ion containing systems that have been developed over the past few decades. This review focuses on classical metal ion modeling based on unpolarized models (including the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models (e.g., the fluctuating charge, Drude oscillator, and the induced dipole models), the angular overlap model, and valence bond based models. Quantum mechanical studies of metal ion containing systems at the semi-empirical, ab initio and density functional levels of theory are reviewed as well with a particular focus on how these methods inform classical modeling efforts. Finally, conclusions and future prospects and directions are offered that will further enhance the classical modeling of metal ion containing systems.