Enhancing Biomolecular Sampling with Reinforcement Learning: A Tree Search Molecular Dynamics Simulation Method

• Kento Shin,
• Duy Phuoc Tran,
• Kazuhiro Takemura,
• Akio Kitao,
• Kei Terayama,
• Koji Tsuda

Affiliations

Kento Shin

Graduate School of Frontier Sciences, The University of Tokyo, Chiba, Japan

Duy Phuoc Tran

Graduate School of Frontier Sciences, The University of Tokyo, Chiba, Japan

Kazuhiro Takemura

School of Life Sciences and Technology, Tokyo Institute of Technology, Tokyo, Japan

Akio Kitao

School of Life Sciences and Technology, Tokyo Institute of Technology, Tokyo, Japan

Kei Terayama

RIKEN Center for Advanced Intelligence Project, Tokyo, Japan

Koji Tsuda

Graduate School of Frontier Sciences, The University of Tokyo, Chiba, Japan