We develop novel algorithms of molecular dynamics simulations and quantum chemical calculations for biomolecular systems, and carry out computer simulations to understand biological phenomena at atomic resolution.

In this laboratory, we study various chemical and biological systems to investigate their dynamic processes using theoretical/computational chemistry. Multi-scale simulation methods, which include hybrid quantum mechanics/molecular mechanics (QM/MM), all-atom molecular dynamics (AAMD), and coarse-grained MD (CGMD) methods, are required for this purpose. We have developed GENESIS (GENeralized-Ensemble SImulation System) for molecular dynamics and introduced new computational methods into GENESIS, in collaboration with Computational Biophysics Research Team, RIKEN R-CCS, and Laboratory for Biomolecular Function Simulation, RIKEN BDR. This laboratory, Theoretical Molecular Science Laboratory, RIKEN CPR focuses on the development of hybrid QM/MM methods and data-driven simulation methods.