Our lab explores a new integrated science—combining physics, chemistry, and information science—to reveal the dynamic behaviors and functional mechanisms of biological systems from molecules to cells.

Message from the Principal Invesigator(PI)

Lead Researcher: Yuji Sugita (Theoretical Molecular Science Laboratory)

Our lab develops innovative computational methods that integrate quantum chemistry, molecular dynamics, machine learning, and Bayesian statistics to explore the dynamic properties and functional mechanisms of biological processes from the molecular to cellular level. The tools we develop are incorporated into the GENESIS multiscale MD software and are freely available as open-source. By predicting the molecular behaviors of proteins and nucleic acids within complex cellular environments, we aim to improve molecular-level understanding of life inside the cell.

Laboratory Overview

Our Research group operates across three locations: the RIKEN Pioneering Research Institute (RIKEN PRI, Wako Campus), the RIKEN Center for Computational Science (RIKEN R-CCS, Kobe Campus), and the Department of Physics, Graduate School of Science at the University of Tokyo (Hongo Campus). At RIKEN PRI, we study the dynamic properties of biological and material systems from the perspective of theoretical molecular science. At RIKEN R-CCS, our main focus is the advancement of GENESIS through state-of-the-art computational science technologies.
The laboratory launched at the University of Tokyo in 2025 aims to explore new theoretical frameworks in biophysics together with undergraduate and graduate students. By leveraging the strengths of each site and working collaboratively, we strive to tackle challenges that have been difficult to address using conventional approaches.

Events & News

2026/04/01
Junior Research Associate Ryu Sakuma has joined our team.
2026/04/01
Hideto Tsubouchi has joined our team at the University of Tokyo.
2026/03/31
Junior Research Associate Masahiro Motohashi has left our group upon completion of his PhD at Chuo University Graduate School of Science and Engineering.
2026/03/18
Junior Research Associate Masahiro Motohashi received a PhD from Chuo University Graduate School of Science and Engineering.
2026/03/09
2025 RIKEN Eiho Award was awarded to Yuji Sugita (Chief Scientist) and Jaewoon Jung (Senior Technical Staff), jointly with Ai Niitsu (Team Director) and Mikiko Sodeoka (Center Director).
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