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 Computational Biophysics Research Team, RIKEN R-CCS, we have developed GENESIS (GENeralized-Ensemble SImulation System) for understanding and predicting dynamic processes in chemical and biological systems. GENESIS is software for molecular dynamics (MD) simulations based on QM/MM, atomistic, and coarse-grained molecular models. GENESIS shows one of the best performances for large-scale MD simulations of biological systems using many CPU cores and GPUs in recent computers.