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ITbM is constituted by a team of 13 PIs from within Nagoya University and from abroad. Seven professors of Nagoya University, Prof. Kenichiro Itami (Director), Tetsuya Higashiyama (Vice-Director), Shigehiro Yamaguchi (Vice-Director), Toshinori Kinoshita, Takashi Ooi, Florence Tama, Takeshi Yanai and Takashi Yoshimura are involved along with five professors from abroad, Prof. Jeffrey W. Bode (ETH-Zürich, Switzerland), Cathleen M. Crudden (Queen's University, Canada), Keiko Torii (University of Washington, USA), Steve A. Kay (University of Southern California, USA), and Wolf B. Frommer (Heinrich Heine Universität Düsseldorf). Research and educational activities are carried out in collaboration with the School of Science, Bioagricultural Sciences, and Engineering of Nagoya University along with the Research Center for Materials Science, where the PIs hold concurrent posts. Although each PI is in charge of their own research group, flexible interaction exists between groups enabling dynamic mixing of research.

ITbM currently has six collaborating institutions worldwide. In addition to the six institutes (ETH-Zürich, Heinrich Heine University Düsseldorf, Max Planck Institute, Queen's University, University of Washington and the University of Southern California) where the overseas PIs hold posts, ITbM is collaborating closely with the National Science Foundation's Center for Selective C-H Functionalization (Center Director: Dr. Huw Davies, Emory University), RIKEN Center for Sustainable Resource Science (Center Director: Dr. Kazuo Shinozaki, RIKEN) and Academia Sinica (President: Dr. James C. Liao). Researchers of Nagoya University carrying out related research are also involved as collaborators.

Four sub-centers that are crucial to the research of ITbM have also been established: (i) Molecular Structure Center to analyze the structure of molecules; (ii) Chemical Library Center to create a databank and for the bioassay of molecules; (iii) Live Imaging Center for the bio-imaging of molecules; (iv) Peptide Protein Center to rapidly synthesize peptides and proteins. These sub-centers are equipped with latest measurement techniques and external access to these centers is available.

In order to receive assessment on the research progress and external advice on the site management, we have set up an international advisory committee with members including Nobel laureates.

The Administrative Department also plays a crucial role in supporting ITbM. Under the leadership of the Administrative Director, three divisions have been established. The Management Division deals with general affairs and accounting, the Research Promotion Division works closely alongside researchers to promote the research of ITbM through various outreach activities and public relations, and the Strategic Planning Division is involved in technological transfers and social implementation of ITbM's research achievements.