Welcome to the BioSM Group@DGIST

Our group is exploring the connection between soft matter physics and biology. We’re using computer simulations and theoretical models to understand how things work in biological cells and tissues, from tiny molecules to larger cell structures. Our focus areas include looking at the structure and function of proteins in cell membranes, understanding the properties of soft matter in living things, and investigating how certain peptides help deliver drugs into cells. We’re also studying electrolytes, especially in the context of lithium-ion batteries, to figure out how ions move and design better materials for energy storage.

Group Members

Principal Investigator

Seungho Choe

Associate Professor, Dept. of Energy Science & Engineering

Graduate Students

Afira Mariam

PhD student (Apr 2022 ~ )

Alumni/Former Interns

Daam Heo

Intern (Jun 2022 ~ Jul 2022)

Katrina Shaffer

Exchange student (Jun 2023 ~ Aug 2023)

Muhammad Raza

MS student (Apr 2022 ~ Feb 2024)

Shanjida Akter

MS student (Sep 2022 ~ Aug 2024)

Current Projects

Cell-Penetrating Peptides(CPPs) and Drug Delivery

Cell-Penetrating Peptides (CPPs) possess the remarkable ability to deliver pharmacologically active compounds—such as proteins, plasmid DNA, liposomes, and nanoparticles—into cells, offering a promising avenue for future therapeutic applications. However, the exact pathways underlying their cellular uptake remain a subject of ongoing debate.

Electrolytes for Li-ion Transport and Material Design

We are studying the characteristics of electrolytes used in lithium-ion batteries with the goal of designing improved materials based on these properties. To achieve this, we employ density functional theory calculations and molecular dynamics simulations to explore how lithium ions move within different electrolytes.

Functional and Mechanical Properties of Biological Soft Matter

Understanding the functional and mechanical properties of fundamental structures, such as peptides, DNAs, and membranes (whether bilayer or monolayer), is crucial for unraveling the mechanisms that govern various biological functions at the molecular level.

Light-harvesting: Mechanisms of Energy Transfer

The field of light-harvesting focuses on studying materials and molecules that capture photons from solar light. This includes efforts to gain deeper insights into the light-capturing properties of photosynthetic organisms, as well as the development of artificial systems designed to facilitate photochemical reactions.

Membrane Proteins Structure and Function

Membrane proteins, including enzymes, receptors, ion channels, and transporters, are essential to the functioning of all organisms and play a pivotal role in cellular processes. These proteins are the primary targets for pharmaceutical interventions.

Modeling and Simulations of Self-Assembly of Polymers

Polymer self-assembly has emerged as a rapidly growing field within materials science, offering numerous potential applications in nanotechnology and nanobiotechnology. It is crucial to investigate the energy landscape governing the interactions between self-assembled polymers, as well as to understand their trajectory and the strategies for achieving the desired morphology.

Molecular Dynamics Studies of Polyelectrolyte-Polyampholyte Complexes

Polyelectrolytes (PEs) are polymers that contain ionizable groups with either positive or negative charges, while polyampholytes (PAs) are polymers with charged groups that include both positive and negative charges. The study of PEs and PAs interacting with charged chains and surfaces has been extensively researched due to its relevance in fields such as biology, materials science, and soft matter.

Path Sampling of Rare Events

Path sampling methodologies provide an effective means to enhance the simulation of infrequent events, such as protein folding, protein binding and unbinding, and cellular signaling processes. Among these approaches, the Weighted Ensemble (WE) method stands out as a particularly powerful and versatile technique.

Theoretical Modeling of a Cell Division and the Min System

In E. coli, the Min protein system—composed of Min C, Min D, and Min E—plays a crucial role in regulating cell division positioning. Our focus has been on developing partial differential equations to describe the dynamics of the Min system.