Development of theories and computational methods to understand the supermolecular dynamics

Development of theories and computational methods to understand the supermolecular dynamics

We have developed new theoretical and computational methods. For example, we developed an efficient method to accelerate the reaction molecular dynamics simulation (J. Chem. Theory Comput. 2012)and an analysis method for antigen-antibody interaction (Chem. Phys. Lett. 2015), and a method to extract the dynamical information from the spectroscopic data(J. Chem. Phys. 2007). However, we still need more theoretical and computational methods to fully understand the supermolecular function in the cellular environment. We aim to develop such a new methods based on the physics, mathematics, chemistry, etc.