CAREER: Theoretical Investigation of Metalloenzymes

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Yingkai Zhang of New York University is supported by the Theoretical and Computational Chemistry program within the Chemistry Division in a co-funding arrangement with the Molecular Biophysics program within Molecular and Cellular Biosciences for research involving the development and application of novel theoretical and computational methods to understand the inner workings of metalloenzymes. The investigation is focusing on mononuclear non-heme iron (II) enzymes, including peptide deformylase and alpha-ketoglutarate dioxygenases. The theoretical approaches combine density functional theory and QM/MM methods which allow for accurate modeling of the metal active site while properly including the effects of the protein environment. This work is having a broad impact in the field of biomolecular modeling and is being carried out in conjunction with the establishment of a new computational biology graduate program at NYU.