Vol.35, January 1st, 1970


  • Minister of MEXT commends Tetsuo Hatsudai
  • Upcoming Event
  • Person of the Week

Person of the week

Kiyoshi Yagi



From the Office

The office of iTHES assistant, Ms.Chikako Oota is situated at the first floor of the main research building, room # 159. The extension number is 3185. She will be at the office from 10 a.m. to 16 p.m. except on Wednesday.

Minister of MEXT commends Tetsuo Hatsudai

Upcoming Event

Person of the Week


Kiyoshi Yagi

I am Kiyoshi Yagi, a member of Interdisciplinary Theoretical Biology Team (Sugita group). I received my Ph. D. in chemistry from the Univ. of Tokyo (UT) under the supervision of Prof. Kimihiko Hirao and Tetsuya Taketsugu in 2004. After spending one year in Prof. Kazuo Takatsuka’s group (UT, Komaba) as a JSPS postdoctoral fellow, I became an Assistant Professor back in Hirao group from 2005. I then moved to Univ. of Yamanashi as a Lecturer (2009-2011) and to Univ. of Illinois at Urbana-Champaign as a Research Assistant Professor (2011-2012). I have been appointed Research Scientist in Sugita group since Dec. 2012.

I am originally trained in quantum chemistry or the electronic structure theory of molecules, and have a background in the quantum many-body theory. In my early stage of carrier, I was feeling it’s not chemistry if atoms don’t move. For that reason, I was more interested in quantum phenomena in atomic motion rather than electronic one (I owe a lot to my generous supervisors in this respect), and studied on molecular vibrational states, tunneling effects on hydrogen transfer reactions, and so on. Technically speaking, the pipeline of my research was to export the methodologies matured in the electronic structure to the vibrational structure and reaction dynamics.

Two years in Yamanashi was an intriguing experience, where I worked with “real” chemists to develop High-Performance Fuel Cell. It was an exciting place where many people from various fields made a team for a grand goal: organic/inorganic synthesis, catalysis, surface science, microscopy and spectroscopy, and theorists like me. My main work was to study the mechanism of catalytic surface reaction, but also collaborated with organic synthesis people on finding good molecules for proton-conducting membrane. The experience extremely broadened my scientific view.

In Sugita group, I am developing new methodologies that improve the quality and accuracy of the conventional molecular dynamics (MD). The key element is the modeling of the force field and the incorporation of quantum effects. The short-term goal is to compute the vibrational and/or electronic spectrum of biomolecular systems, which help interpret the experimental measurements, but the long-term vision includes revealing the mechanism of enzyme reactions.

To summarize, I speak and understand most of the language in chemistry and physics. To be honest, I’m not so good at biology, which is a bit shame, but I’m now quickly catching up the important concepts. It is my great pleasure to be a member of iTHES project. I think it’s a wonderful idea to connect the theory and computation in different fields. In fact quantum chemistry has evolved a lot by learning from particle physics. So, why not also biological simulation?