Abstract: The DeYonker laboratory uses quantum chemistry to study two very different types of problems. First, we are developing software to automate, simplify, standardize, and validate the construction of atomic-level enzyme models. Enzyme simulations are notoriously challenging as their large size prevents modeling the whole enzyme with highly accurate but computationally expensive quantum mechanical (QM) methods. Determining which biological sub-units necessarily should be included in the QM-model remains ambiguous, and current practices for model construction typically suffer from human bias and unclear methodology. Our software, RINRUS (Residue Interaction Network ResidUe Selector), uses protein topology to construct residue interaction networks for the prediction of appropriate QM-only models of enzyme active sites. By embedding reproducibility into an enzyme model construction workflow, mechanistic hypotheses can, for the first time, be rigorously tested on a large scale with tens to tens of thousands of different protein models. The second major research thread is to increase our understanding of small inorganic molecules in the gas phase interstellar medium. While the electronic structure of organic molecules implicated in pre-biotic chemistry and origin-of-life reactions are a substantial focus of the astrochemistry community, the interactions of these molecules with metals that hold a crucial role in biology (such as Group IA/IIA atoms, Mn, Fe, and Zn) have scarcely been investigated. We explore the precise electronic and rovibrational spectroscopy of diatomics, triatomics, and tetraatomics with novel metal-carbon bonds. 

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