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 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.
Lead Researcher: Yuji Sugita (Computational Biophysics Research Team)