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.

Our movable type (MT) method involves the identification of all atom pairs seen in protein-ligand complexes and then creating two databases: one with their associated pairwise distant dependent energies and another associated with the probability of how these pairs can combine in terms of bonds, angles, dihedrals and non-bonded interactions. Combining these two databases coupled with the principles of statistical mechanics allows us to accurately estimate binding free energies as well as the pose of a ligand in a receptor. This method, is akin to the development of the printing press where instead of a hand carved block a database of symbols is used to create the printed page.  

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