CAREER: Theoretical Analysis of Molecular Oxygen Chemistry in Biological Systems

University Of Wisconsin-Madison, Madison WI

Investigators

Abstract

Qiang Cui of the University of Wisconsin is supported by the Theoretical and Computational Chemistry Program through a CAREER award to develop and apply hybrid quantum mechanical/molecular mechanical methods to explore details of flavin-oxygen chemistry in flavoproteins. Specifically, a constrained density functional theory will be used to construct diabatic states relevant to electron transfer between flavin and molecular oxygen. Ensemble-averaged density functional theory will be used to achieve a balanced description of both triplet and singlet electronic states of the flavin-superoxide radical pair undergoing a spin-forbidden transition. These methods can be extended to the energetics and kinetic properties associated with other chemical processes involving molecular oxygen. In addition, fully interactive, multimedia material will be developed for computational biophysics courses, along with a web-based database of classic research papers with great pedagogical value. Theoretical analysis is very valuable in identifying detailed mechanisms and providing insights into the structural and dynamical properites of protein active site environments, especially when experiments alone are inconclusive. This research project will expand the scope and level of detail for enzyme simulations beyond what conventional computational methods offer. In addition, new multimedia course material and a web-based database will improve the student learning experience by incorporating a balance of modern developments and fundamental concepts.