All members of the Molecular Science laboratory must have a special sense of space. We are involved in studies dealing with the 3D structure of molecules including proteins, nucleic acids, and natural or synthesized compounds. These molecules are studied by two different kinds of tools by two different groups: the Structure Analysis group and the Molecular Design group.

The Structure Analysis group determines
the 2D or 3D structure of molecules using spectroscopic techniques such as X-ray crystallographic, NMR, MS, IR, and elemental analysis techniques. Our job is to provide high quality data as quickly as possible, and for that purpose, we have introduced valuable and effective instruments and also developed new techniques for measurements. For instance, we have developed the Automatic Measurement and Data Transport System in NMR measurement. Data taken by NMR and X-ray measurements are analyzed to construct 3D structure of molecules.
The Molecular Design group does
computational studies using the 3D structure of molecules which is determined by the Structure Analysis group, taken from database, or modeled theoretically. We analyze these molecules or complexes of molecules by a variety of computational tools commercially available, and also develop in-house programs such as a quantum mechanical molecular dynamics simulation program, a de novo design program, an activity prediction program using a neural network, and so on.
We also developed a hardware accelerator for molecular dynamics simulation which decreases the computational time by a factor of more than 100. Our purpose is to design new lead compounds and give direction for modifying lead compounds theoretically. This, we believe, will reduce the cost and time for the development of new drugs.