For theoretical calculations, now is the time to challenge problems in soft molecular systems. By using high performance computing resources represented by K computer, behavior of molecular systems comprising 10⁶-10⁷ atoms can now be simulated with femto second increment, and quantum chemistry calculation can incorporate entropy effects.

  In A01 project, we analyze functional process of molecular systems by theoretical calculations, focusing on roles of their softness. Theoretical calculations, e.g., molecular simulations at atomic resolution in broad spatiotemporal space are conducted by using quantum mechanics, molecular mechanics and their hybrids, which aim to perform quantitative analysis and prediction of structure change and function in complex molecular systems. Statistical mechanics and other theoretical approaches are also employed to solve the problems in soft molecular systems. As planned research subjects, softness-function relationships in structure formation, molecular recognition and catalytic reaction are elucidated in biomolecular and supramolecular systems. We also investigate soft interface functions in solution, polymer and bio-membrane systems as fields of mass transfer and reaction. Proposed research projects are not limited to these targets and expected to broadly cover studies on a variety of soft molecular systems. More quantitative calculation are planned to be realized by verification and improvement of theoretical/computational methods in collaboration with A02. Molecular design and prediction of structures and functions are performed in collaboration with A03.