Our primary research focus is “biomolecules”—such as proteins and nucleic acids—that function within “cells”. Many biomolecules possess distinct three-dimensional structures and undergo structural changes to perform their functions. Additionally, biomolecules with highly flexible structures, such as “intrinsically disordered proteins” and RNA, are also attracting attention.

Inside cells, there is a cytoplasm consisting of numerous biomolecules, as well as a nucleus and organelles enclosed by cell membranes. In recent years, membrane-less organelles known as droplets have been discovered within cells, revealing their crucial crucial roles in biological phenomena. The primary objective of our research is to answer the question: “How do the many biomolecules within a cell interact to carry out cellular functions?”

To achieve this, we are engaged in (1) the development of multiscale molecular models and efficient molecular dynamics (MD) simulation methods and (2) the integration of MD simulation with AI and machine learning. Furthermore, we conduct computational research on topics such as (3) biomolecular dynamics and (4) intermolecular interactions in the intracellular environment using state-of-the-art supercomputers. We also collaborate closely with numerous experimental groups both in Japan and abroad to unravel the mysteries of biological phenomena occurring within cells.

The multiscale MD simulations we have developed are also effective for (5) the functional design of soft materials. In this way, we aim to contribute not only to the life science but also to materials science.