Research Interests: Computational Bioinorganic Chemistry
Computational Modeling of Bioinorganic Chemistry:
From Biomimetic Models to Active-Site Models to the Metalloenzyme
The principal goal of the research involves the application of computational chemistry methods to study the catalytic chemistry of metalloenzymes and related biomimetic systems. Pertinent methodologies will also be examined and be subject to optimization. Three major projects are proposed: (1) metal-binding specificity in and metal transfer from copper chaperone proteins; (2) dependence of the catalytic activity of peptide deformylase and biomimetic models thereof on the identity of the metal center; (3) methodologies for computing accurate vibrational frequencies in transition metal-dioxygen adducts.
I am actively looking for undergraduate and graduate students interested in doing research in the area of computational chemistry. Please contact me or visit my office (Sequoia 416C) if you are interested.