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.
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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.