Computational Drug Discovery and Design Lab

Medical Research Laboratory, Institute of Science Tokyo

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Research

Our research activities are based on computational physical chemistry approaches such as molecular and atomic simulations and informatics approaches such as machine learning and structural informatics to understand biological phenomena. Our research activities are aimed at understanding biological phenomena based on information science approaches such as computational mechanics and structural informatics.

Research Topics

Dynamics of Biological Macromolecules by Molecular Dynamics Simulation

lpa6md

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