Computational Drug Discovery and Design Lab

Medical Research Laboratory, Institute of Science Tokyo

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Research

Our department combines computational physical chemistry with informatics to understand biological systems. We use molecular simulations and quantum calculations alongside machine learning and structural informatics to design biomolecules for drug discovery applications. We’re also developing lab automation systems to integrate computational results with experimental data, streamlining the research process.

Research Topics

Dynamics of Biological Macromolecules by Molecular Dynamics Simulation

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Protein structure prediction using AlphaFold and application of the structural information

Elucidation of the reaction mechanism of enzymes using predicted protein structures and QM/MM simulation

Development of a method for analyzing the dynamics of biological macromolecules by combining molecular simulation and deep learning

Development on lab automation technology