Hitoshi Goto, associate professor in Toyohashi Tech’s Department of Computer Science and Engineering, has helped develop and his lab is using original software-based tools to better understand a variety of physical, chemical, and biological phenomena at the molecular level.

“We’ve developed high performance molecular simulation tools and a graphical user interface for researchers to study the conformation — the three-dimensional structural arrangement of molecules -- and this is enabling us to design medicinal and agricultural drugs that are more effective and have fewer side-effects,” says Goto. The tool-set has been commercialized under the brand name CONFLEX/BARISTA, for which Goto wrote the algorithms.

He explains that CONFLEX, together with its graphical user interface BARISTA, enables researchers to visualize the possible spatial arrangements of atoms in a molecule and therefore more easily study their chemically important (energetically stable) molecular formations. This in turn can reveal how a particular arrangement or conformation influences a molecule’s chemical behavior. For instance, HIV inhibitors can be better understood and studied with the aid of 3D graphical representations provided by the software.

Another area of Goto’s research involves the development of methods to predict crystal structures in instances of molecular structures having more than one crystalline form: a phenomenon known as polymorphism. Goto’s crystal simulation technology can be used to calculate the energies bound up in such a polymorphic structure, an understanding that can help research chemists predict its medicinal effects.