Theoretical Supermolecular Science
By using theoretical and computational methods, we study properties and functions of complexes and assemblies (supramolecules) of biological molecules at the atomic/molecular level. In particular, accurate analyses of structures/dynamics/energetics are performed based on the quantum chemistry and the molecular dynamics methods. We aim not only to understand/predict phenomena but also to develop new theoretical analysis methods and computational algorithms. Furthermore, we aim to apply these to drug design and material design.