Physical Chemistry: Theoretical and Computational Chemistry, Radiation Chemistry

Physical chemistry of micelles, lipid membranes, and proteins is a target of our studies based on molecular dynamics (MD) calculations. In particular, interaction of drug molecules with the membrane proteins and the cancer cell plasma membranes(a) as well as　solubilization of immiscible molecules by the micelles(b) are investigated at a free energy level. Furthermore, we started simulations of a virus(c), a very large system composed of about 10 million atoms on the K-computer using our original highly parallelized general-purpose MD simulation program, MODYLAS.