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.

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Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy Detection

​​Using AMBER18 for Relative Free Energy Calculations