个人简介

Education: BSc, Kyoto University; MSc, Kyoto University; PhD, The University of Tokyo; Postdoc: The Hebrew University of Jerusalem, Emory University, Kyoto University

研究领域

Computational Chemistry/Bioinorganic Chemistry/Medicinal Chemistry

Research Interest Our research efforts focus on the application of computational chemistry to biological molecules such as metalloenzymes, biomimetic transition-metal catalysts, and drug targets. These molecules have important applications in (1) human healthcare, (2) green & sustainable chemistry, and (3) catalytic chemistry. Our studies seek to derive atomic and electronic details of bioinorganic and disease-relevant molecules, with the ultimate aim of contributing to these applications. Our first specific research goal is to unveil the catalytic mechanisms of metalloenzymes, i.e., finely tuned catalytic machines that drive energetically unfavorable reactions under mild conditions, often with surprisingly high selectivity. Detailed understanding of the catalytic functions of metalloenzymes is of considerable importance and would open up new avenues for practical applications such as rational design of potent enzyme inhibitors and development of powerful biomimetic catalysts. We are also trying to understand the electronic details of transition-metal-involving molecules. For example, we learned from nature that oxoiron(IV) species have ability to activate C-H bonds. We are interested in how synthetic oxoiron(IV) interamediates activate substrates and how they are generated. We use computational chemistry to investigate these problems, with the hope that such efforts create a positive feedback loop that leads to better understanding of complex metalloenzymes. Another goal of our research is to clarify the molecular mechanisms of enzymes of biomedical importance. The research targets include the enzymes involved in inositol biosynthesis. * If you are interested in working or studying in our group, please feel free to contact me. We welcome highly motivated individuals.

近期论文

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H. Hirao, Z. H. Cheong, X. Wang, "Pivotal Role of Water in Terminating Enzymatic Function: A Density Functional Theory Study of the Mechanism-Based Inactivation of Cytochromes P450," J. Phys. Chem. B 2012, 116, 7787-7794. . H. Hirao, "The Effects of Protein Environment and Dispersion on the Formation of Ferric-Superoxide Species in myo-Inositol Oxygenase (MIOX): A Combined ONIOM(DFT:MM) and Energy Decomposition Analysis" J. Phys. Chem. B 2011, 115, 11278-11285. H. Hirao, K. Morokuma, "ONIOM(DFT:MM) Study of 2-Hydroxyethylphosphonate Dioxygenase: What Determines the Destinies of DifferentSubstrates?" J. Am. Chem. Soc. 2011, 133, 14550-14553. H. Hirao, K. Morokuma, "Ferric Superoxide and Ferric Hydroxide Are Used in the Catalytic Mechanism of Hydroxyethylphosphonate Dioxygenase (HEPD): A Density Functional Theory Investigation, "J. Am. Chem. Soc. 2010, 132, 17901-17909 (2010). H. Hirao, K. Morokuma, "Insights into the (Superoxo)Fe(III)Fe(III) Intermediate and Reaction Mechanism of myo-Inositol Oxygenase: DFT and ONIOM(DFT:MM) Study," J. Am. Chem. Soc. 2009, 131, 17206-17214..