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 ~ )


Shanjida Akter

MS student (Sep 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)

Current Projects

Cell-Penetrating Peptides(CPPs) and Drug Delivery

Cell-Penetrating Peptides (CPPs) exhibit the ability to transport pharmacologically active compounds such as proteins, plasmid DNA, liposomes, and nanoparticles into cells, presenting a promising avenue for forthcoming therapeutic applications. Nevertheless, the precise pathways through which uptake occurs remain a topic of ongoing discussion.

Electrolytes for Li-ion Transport and Material Design

We are studying the characteristics of electrolytes used in lithium-ion batteries and aiming to design better materials based on these characteristics. To achieve this, we use density functional theory calculations and molecular dynamics simulations to understand how lithium ions move within various electrolytes.

Functional and Mechanical Properties of Biological Soft Matter

Recognizing the essential nature of comprehending the functional and mechanical characteristics of foundational structures like peptides, DNAs, and membranes (whether bilayer or monolayer), becomes paramount in unraveling the mechanisms governing diverse biological functions at the molecular level.

Light-harvesting: Mechanisms of Energy Transfer

The field of light-harvesting delves into the investigation of materials and molecules that seize photons from solar light. This encompasses endeavors to gain deeper insights into the light-capturing attributes of photosynthetic organisms, as well as the construction of artificial systems intended to facilitate photochemical reactions.

Membrane Proteins Structure and Function

Integral to the functioning of all organisms, membrane proteins (including enzymes, receptors, ion channels, and transporters) hold pivotal significance. These proteins constitute the primary targets for pharmaceutical interventions. Our overarching objective revolves around comprehending the diverse functional attributes exhibited by various membrane proteins, and in doing so, pinpointing viable pharmaceutical agents capable of modulating their biological activities.

Modeling and Simulations of Self-Assembly of Polymers

The realm of polymer self-assembly has emerged as a burgeoning domain within the sphere of materials science, presenting numerous potential applications in nanotechnology and nanobiotechnology. It is imperative to scrutinize the energy landscape governing the interactions among self-assembled polymers, as well as to elucidate the trajectory of these polymers and the strategies for achieving the ultimate morphology.

Molecular Dynamics Studies of Polyelectrolyte-Polyampholyte Complexes

Polyelectrolytes (PEs) refer to polymers containing ionizable groups that are either positively or negatively charged, whereas polyampholytes (PAs) are polymers with charged groups encompassing both positive and negative charges. The investigation of PEs and PAs adhering to charged chains and surfaces has been a subject of comprehensive research over an extended period due to its significance in fields such as biology, materials science, and soft matter exploration.

Path Sampling of Rare Events

Path sampling methodologies offer a means to augment the efficiency of simulating infrequent occurrences, such as protein folding, protein binding and unbinding, as well as cellular signaling processes. Among these approaches, the Weighted Ensemble (WE) method stands out as a particularly potent and versatile technique.

Theoretical Modeling of a Cell Division and the Min System

Within E. coli, the Min protein system—comprising Min C, Min D, and Min E proteins—exerts a crucial function in orchestrating cell division positioning. Our focus has revolved around formulating partial differential equations that capture the dynamics of the Min system.

Recent Posts

Afira gave a talk titled “Enhancing electrochemical behavior of localized high-concentration electrolytes solvation structures through antisolvent concentration modulation” @ 2024 KPS spring meeting (04/23-04/26, Daejeon)

Afira’s manuscript, “Computational insights and phase transition of ruthenium alloy by classical molecular dynamics simulations,” has been accepted in AIP Advances. Congrats!

Muhammad has got his M.S. degree. Congrats!

Seungho gave a talk titled “Spontaneous translocation of cell-penetrating peptides across a model membrane using MD simulations” @ International Soft Matter Conference(ISMC2023) (09/04-09/08, Osaka)

Seungho gave a talk titled “Spontaneous translocation of cell-penetrating peptides using the weighted ensemble method within molecular dynamics simulations” @ International Conference on Biological Physics(ICBP2023) (08/14-08/18, Seoul)

Open Positions

Currently, we don’t have an opening.


  • schoe@dgist.ac.kr
  • Dept. of Energy Science & Engineering, DGIST, 333 Techno Jungang-daero, Hyeonpung-eup, Dalseong-gun, Daegu 42988 Rep. of Korea