CAREER: Computational Electronic Structure of Antiferromagnetic Diiron Proteins and Bioinorganic Complexes

Purdue University, West Lafayette IN

Investigators

Abstract

This CAREER award by the Inorganic, Bioinorganic and Organometallic Chemistry program supports theoretical and computational research by Professor Jorge H. Rodriguez at Purdue University to understand the electronic structure and magnetic properties of diiron-oxo proteins and the relationship of these properties with biological function. Computational methods based on spin density functional theory (SDFT) will be used to study magnetically ordered transition metal-containing polynuclear complexes which are of relevance to biology and/or nanoscience. These methods will be used to make accurate predictions of magnetic anisotropies on iron-based single-molecule magnets, which are of potential application for molecular-level memory storage or as models for understanding biomineralization in proteins. The scientific insight gained from this research will also help to interpret a large body of spectroscopic data recorded for magnetically ordered biological and bioinorganic complexes. The educational component of this research includes developing graduate and advanced undergraduate courses on computational biomolecular electronic structure as well as disseminating basic knowledge and novel findings by broadcasting to other universities and national laboratories live and interactive workshops via the new technology known as the Access Grid. This research develops a theoretical understanding of the magnetic properties of iron-containing proteins and seeks to foster the academic formation of a new generation of theoretical biophysicists able to investigate biomolecular magnetic phenomena and complex biochemical processes.