An Integrative Approach to Metalloenzyme-Catalyzed C-H Activation

Project: Research project

Project Details


This award in the Inorganic, Bioinorganic and Organometallic Chemistry program and the Office of International Science and Engineering supports Dr. Carsten Krebs at the Pennsylvania State University to understand the fundamental logic of C-H activation using a multidisciplinary approach based on several C-H-cleaving enzyme intermediates (Fe(IV)-oxo and Fe(III/III)2-superoxo complexes) through a combination of kinetic, spectroscopic and computational methods. The Bollinger/Krebs group will trap and characterize the key intermediates in isopenicllin N-synthase (IPNS). Through an international collaboration with Dr Frank Neese at the University of Bonn computational methods will be used to elucidate the electronic structures. In collaboration with the Hammes-Schiffer group at Penn State, high-level theory will be used to elucidate mechanistic details of the C-H cleavage steps. The combined computational studies will be the basis for the design of new experiments to test the theoretical models.

Undergraduate and graduate students, as well as postdoctoral scholars will be exposed to interdisciplinary research at the interface of experimental chemistry and biology and computational chemistry. The exchange and co-advising across borders of graduate students and postdocs from Penn State and the University of Bonn will provide unique training opportunities. Summer workshops in Bioinorganic Chemistry will be developed for students and postdocs. Workshops will be offered at Penn State in the second and fourth summer, and at the Max Planck Institute in the third summer.

This award coordinates with a collaborative award to Professor Frank Neese at the University of Bonn funded by the Deutsche Forschungsgemeinschaft (DFG).

Effective start/end date8/15/077/31/10


  • National Science Foundation: $366,000.00


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