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), the role potential function error plays in drug design and protein folding, 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 quantum mechanical methods. For further details go to the research section and look over our publications.
Dependence of random error estimates on protein-ligand binding. Different protein-ligand poses have more or less intermolecular interactions and thus variable propagated random errors in evaluated total interaction energies. This effect is expected to lead to difficulty in predicting correct protein-ligand poses since it leads to unpredictable distortions in the potential energy surface.