Welcome to the BioSM Group@DGIST

Our group explores the interface between soft matter physics and biology. Using computer simulations and theoretical models, we investigate the physical principles underlying biological systems, from individual molecules to complex cellular structures. Our research focuses on the structure and dynamics of membrane proteins, the physical properties of biological soft matter, and how cell-penetrating peptides cross biological membranes and facilitate intracellular drug delivery. We also investigate electrolytes, particularly those used in lithium-ion batteries, to understand ion transport and molecular interactions and to guide the design of improved energy-storage materials.

Group Members

Group Leader

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Seungho Choe

Associate Professor, Dept. of Energy Science & Engineering

Graduate Students

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Afira Mariam

PhD student (Apr 2022 - )

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Maheen Ejaz

MS student (Aug 2025 - )

Former Members

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Botagoz Aidynkyzy

D-SURF intern (Jun 2026 - Aug 2026)

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Daam Heo

Intern (Jun 2022 - Jul 2022)

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Junhee Lee

intern (Jul 2026 - Aug 2026)

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Katrina Shaffer

Exchange student (Jun 2023 - Aug 2023)

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Marliza Andhini

D-SURF intern (Jun 2026 - Aug 2026)

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Muhammad Raza

MS student (Apr 2022 - Feb 2024)

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Shanjida Akter

MS student (Aug 2022 - Aug 2024)

Current Projects

AI and Advanced Sampling for Theoretical and Molecular Systems

Under the theme of AI and Advanced Sampling for Theoretical and Molecular Systems, we apply machine learning to theoretical physics and materials design while advancing molecular simulation methodologies for complex biological systems.

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 Materials Design

We are studying the characteristics of electrolytes used in lithium-ion batteries to design 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.

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.

Recent Publications

Ab initio insights into diluent-driven interfacial reactivity in locally concentrated ionic liquid electrolytes at lithium metal
A. Mariam, M. Lim, M. Ejaz, S. Jeong, H. Lee, S. Choe
Project Source Document
Polyproline modulates membrane translocation of arginine-rich cell-penetrating peptides: Insights from molecular dynamics simulations
S. Choe, A. Mariam, M. Ejaz
Project Project Project Source Document
Spontaneous penetration of carbon nanotubes through lipid bilayers: A computational perspective
S. Choe, A. Mariam, M. Ejaz
Project Project Project Source Document
Decoding diluent-driven solvation dynamics in locally concentrated ionic liquid electrolytes
S. Akter, A. Mariam, M. Lim, H. Lee, S. Choe
Project Source Document
Interfacial impacts of diluent-mediated anion conformational changes in locally concentrated ionic liquid electrolytes
M. Lim, H. Chang, G. Kim, J. Seo, B. Kim, S. Choe, H. Lee, J. Moon, H. Lee
Project Source Document
Nucleation-controlled doping of II–VI semiconductor nanocrystals mediated by magic-sized clusters
S. Ji, H.G. Abbas, S.Y. Kim, H.C. Lee, K. Lee, S. Li, S. Choe, H. Ahn, S. Ringe, J. Yang
Project Source Document
Insights into translocation of arginine-rich cell-penetrating peptides across a model membrane
S. Choe
Project Project Project Source Document
Computational insights and phase transition of ruthenium alloy by classical molecular dynamics simulations
A. Mariam, S. Choe
Project Source Document
Translocation of a single Arg9 peptide across a DOPC/DOPG(4:1) model membrane using the weighted ensemble method
S. Choe
Project Project Source Document
Free energy analyses of cell-penetrating peptides using the weighted ensemble method
S. Choe
Project Project Source Document
See all publications

Cover Gallery/Media

Gif: Surf. Interfaces 101, 110930 (2026)

Gif: J. Membr. Biol. 259, 20 (2026)

Gif: J. Phys. Chem. B 130, 3877 (2026)

Gif: J. Phys. Chem. C 129, 18857 (2025)

Gif: J. Phys. Chem. B 128, 10894 (2024)

Gif: Sci. Rep. 13, 1168 (2023)

CNS: Nature 468, 988 (2010)

Cover Article: Biophys. J. 99, L56 (2010)

Faculty Opinions: J. Gen. Physiol. 131, 563 (2008)

Recent Posts

2026-10-21

Afira gave a talk titled “Active learning enables long-timescale simulations of diluent-modulated ionic liquid electrolytes” @ 2026 KPS fall meeting (10/20-10/23, Jeju)

2026-10-20

Maheen gave a talk titled “Cholesterol modulates cell-penetrating peptide translocation through the interplay of peptide hydration and membrane mechanics” @ 2026 KPS fall meeting (10/20-10/23, Jeju)

2026-10-07

Afira’s manuscript, “Ab initio insights into diluent-driven interfacial reactivity in locally concentrated ionic liquid electrolytes at lithium metal,” has been accepted in Surfaces and Interfaces. Congrats!

2026-08-11

Welcome Prof. Heeseung Zoe from IZTECH and his students, Atakan Tuncel and Saya Mahmoudi, who are visiting our group from August 11 to 13.

2026-07-06

Welcome our new intern, Junhee Lee, to the DGIST Summer Research Internship program!

See all posts

Group Photos

2026 KPS Fall Meeting (Oct 2026)

Visit by Prof. Zoe and His Students from IZTECH (Aug 2026)

Farewell Dinner for Our Interns (Aug 2026)

Afira & Maheen’s Talks @ 2026 KPS Spring Meeting (Apr 2026)

Graduation Day (Aug 2024)

Commencement Day (Feb 2024)

Seungho’s Talk @ ICBP2023 (Aug 2023)

Farewell Dinner for Katrina (Aug 2023)

2023 KPS Spring Meeting (Apr 2023)

Last Day of Classes (Day of the Department’s Happy Hour) (Dec 2022)

Daam’s Presentation (Jul 2022)

Last Day of Classes (Jun 2022)

Open Positions

We are always looking for highly motivated and talented students (intern, Master’s, and PhD levels) to join our research group. If you are interested in our work, please feel free to contact us.

Contact

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