Research

Multiscale Simulation

Multiscale simulation is an essential computational tool for understanding and predicting the structure, dynamics, and properties of soft and functional materials. To design materials with desired functions, it is important to bridge molecular-level interactions with mesoscale organization and macroscopic performance. Our group develops and applies multiscale molecular simulation approaches, including quantum calculations, all-atom and coarse-grained molecular dynamics, and AI-based modeling, aimed toward the mechanistic understanding and rational design of functional materials.

Multiscale simulation is an essential tool for predicting the structure, dynamics, and properties of soft matters.
Our group develops multiscale simulation approaches, including DFT, AA and CG molecular dynamics, to design materials with desired functions
We aim to bridge molecular-level interactions with mesoscale organization and macroscopic performance.

Soft and Functional Materials

Soft and functional materials provide unique opportunities for designing advanced systems in biomedical, bio-inspired, and molecular technologies. Their functions often arise from complex molecular interactions, self-assembled structures, and dynamic responses to external environments. Our group investigates soft and functional materials such as biomaterials, polymers, lipid-based systems, and DNA-inspired materials to understand their molecular mechanisms and guide the design of materials with tailored functions for biomedical applications.

Soft matters provide opportunities for designing advanced systems in biomedical and molecular technologies.
Their functions often arise from complex molecular interactions and self-assembled structures.
Our group investigates functional materials such as biomaterials, polymers, lipid-based systems, and DNA-inspired materials to understand their molecular mechanisms.

Cell Membrane Interfaces

Cell membrane interfaces play a key role in regulating biological processes and material interactions in living systems. Their behavior is governed by molecular interactions, lipid organization, membrane packing, and dynamic structural responses to external molecules and materials. Our group investigates membrane-associated biological phenomena, membrane–material interactions, and small-molecule penetration across lipid membranes to understand interfacial mechanisms at the molecular level. These studies aim to provide mechanistic insights for the rational design of advanced biomaterials, functional materials, and membrane-active molecular systems.

Cell membranes play a key role in regulating biological processes and material interactions in living systems.
Their behavior is governed by molecular interactions, lipid organization, and dynamic structural responses.
Our group investigates membrane-associated phenomena and membrane–material interactions.

AI Modeling and Machine Learning Potential

High-throughput computations provide new opportunities to utilize molecular simulation data through machine learning algorithms. Our group develops AI-based molecular modeling approaches, particularly machine learning potentials, to accelerate the exploration of chemical and material spaces. By learning interatomic interactions from quantum chemistry calculations and simulation datasets, we aim to enable accurate, efficient, and scalable simulations for the discovery and design of soft and functional materials.

Our group develops AI-based molecular modeling to accelerate the exploration of chemical and material spaces.
By learning interatomic interactions from quantum chemistry calculations, we aim to enable accurate, efficient, and scalable simulations for the discovery and design of soft and functional materials.