- Computational Bioinorganic Chemistry
- Computational Studies of Enzymatic Inositol Synthesis Mechanisms
- NAP Grant (Seed Funding) - Computational Elucidation of the Molecular Basis Underlying the Functions of Bioinorganic Systems Relevant to Human Health, Green Chemistry, and Biomimetic Catalyst Design
| Selected Publications | - Gao J, Shi WJ, Ye J, Wang X, Hirao, H, Zhao Y. (2013). QM/MM Modeling of Environmental Effects on Electronic Transitions of the FMO Complex. Journal of Physical Chemistry B, 117, 3488-3495.
- H. Hirao, K. Morokuma. (2011). Ferric Superoxide and Ferric Hydroxide Are Used in the Catalytic Mechanism of Hydroxyethylphosphonate Dioxygenase (HEPD): A Density Functional Theory Investigation. Journal of the American Chemical Society, 132, 17901–17909.
- H. Hirao, K. Morokuma. (2009). Insights into the (Superoxo)Fe(III)Fe(III) Intermediate and Reaction Mechanism of myo-Inositol Oxygenase: DFT and ONIOM(DFT:MM) Study. Journal of the American Chemical Society, 131, 17206-17214.
- O. Irie, T. Kosaka, T. Ehara, F. Yokokawa, T. Kanazawa, H. Hirao, A. Iwasaki, J. Sakaki, N. Teno, Y. Hitomi, G. Iwasaki, H. Fukaya, K. Nonomura, K. Tanabe, S. Koizumi, N. Uchiyama, S. J. Bevan, M. Malcangio, C. Gentry, A. J. Fox, M. Yaqoob, A. J. Culshaw, A. Hallett. (2008). Discovery of Orally Bioavailable Cathepsin S Inhibitors for the Reversal of Neuropathic Pain. Journal of Medicinal Chemistry, 51, 5502-5505.
- H. Hirao, D. Kumar, L. Que, Jr, S. Shaik. (2006). Two-State Reactivity in Alkane Hydroxylation by Nonheme Iron-Oxo Complexes. Journal of the American Chemical Society, 128, 8590-8606.
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