Shin, Seokmin

Dycube Laboratory
LAB Website
OFFICE 502-225 / +82-2-880-6639
LAB 502-226,231,232 / +82-2-880-4356

Research Topic

Our research interests are in the area of theoretical and computational chemistry. Understanding the properties and the changes of materials at the molecular level is the essence of chemistry. The main focus of our research is to study dynamical processes involved in the chemical changes leading to specific functions of molecular systems. The purpose of the research is, first, to develop theories, mathematical frameworks and computational methods for describing quantum dynamics of complex molecular systems. The second area of research concerns with the applications of computer simulations to characteristics of nano-materials, chemical reactions in condensed matter, self-assembly at surfaces/interfaces, functional mechanism of biological molecules, and understanding of protein folding and aggregation.


  • Ph.D. Chemistry, The University of Chicago, USA, 1992
  • M.S. Chemistry, Seoul National University, Korea, 1987
  • B.S. Chemistry, Seoul National University, Korea, 1985


  • Postdoctoral Fellow, The James Franck Institute, University of Chicago, USA, 1992-1994
  • Postdoctoral Fellow, Department of Chemistry, University of Califonia, Santa Barbara, USA, 1994-1995


  1. “Computational Study on Structure and Aggregation Pathway of Aβ42 Amyloid Protofibril.” M. Lee, J. Yoon, and S. Shin, J. Phys. Chem. B 2019, 123, 7859-7868.
  2. “Grid-Based Ehrenfest Model To Study Electron−Nuclear Processes.” B. Y. Chang, S. Shin, V. S. Malinovsky, and I. R. Sola, J. Phys. Chem. A 2019, 123, 7171-7176.
  3. “Conformational Sampling of Metastable States: Tq-REM as a Novel Replica Exchange Method.” M. Lee, J. Yoon, S. Jang and S. Shin, Phys. Chem. Chem. Phys. 2017, 19, 5454-5464.
  4. “The role of the acidic domain of α-synuclein in amyloid fibril formation: a molecular dynamics study.” S. Park, J. Yoon, S. Jang, K. Lee and S. Shin, J. Biomol. Struct. Dyn. 2016, 34, 376-383.
  5. “A molecular dynamics study on controlling self-assembly of β-sheet peptides with designer nanorings.” S. Park, M. Lee and S. Shin, Chem. Asian J. 2015, 10, 1684-1689.
  6. “Computational Study on Removal of Epoxide from Narrow Zigzag Graphene Nanoribbons.” H. Park, J. Y. Lee and S. Shin, J. Phys. Chem. C 2014, 118, 27123-27130.

Search Papers

Myung Keun Cho, Song-Ho Chong, Sihyun Ham, Seokmin Shin
Computational Chemistry, 2023, 44, 26, (2023-09-30) Link
Ignacio R. Sola, Seokmin Shin, Bo Y. Chang
Physical Review A, 2023, 108, 3, (2023-09) Link
Jeseong Yoon, MinJun Lee, Yunsu Park, Kyunghee Lee, Seokmin Shin
Journal of Biomolecular Structure and Dynamics, 2023, 41, 23, (2023-01-31) Link
Ignacio R. Sola, Vladimir S. Malinovsky, Jaewook Ahn, Seokmin Shin, Bo Y. Chang
Nanoscale, 2023, 15, (2023-01-27) Link
Youngbeom Jo, Jeseong Yoon, Seokmin Shin
The Journal of Physical Chemistry B, 2021, 125, 43, (2021-11-04) Link
Sunyoung Kang, Chanwoo Noh, Hyosik Kang, Ji-Yeon Shin, So-Young Kim, Seulah Kim, Moon-Gi Son, Eunseok Park, Hyun Kyu Song, Seokmin Shin, Sanghun Lee, Nak-Kyoon Kim, YounJoon Jung, Yan Lee
JACS Au, 2021, 1, 11, (2021-09-24) Link
Sang Hak Lee, Namdoo Kim, Tae-Rae Kim, Seokmin Shin, Seong Keun Kim
The Journal of Physical Chemistry A, 2021, 125, 26, (2021-07-08) Link
Myung Keun Cho, Song-Ho Chong, Seokmin Shin, Sihyun Ham
The Journal of Physical Chemistry B, 2021, 125, 26, (2021-07-08) Link
Insung Kang, Je Min Yoo, Donghoon Kim, Juhee Kim, Myung Keun Cho, Seung-Eun Lee, Dong Jin Kim, Byung-Chul Lee, Jin Young Lee, Jae-Jun Kim, Nari Shin, Soon Won Choi, Young-Ho Lee, Han Seok Ko, Seokmin Shin, Byung Hee Hong, Kyung-Sun Kang
Nano Letters, 2021, 21, 5, (2021-03-10) Link
Bo Y. Chang, Seokmin Shin, Jesús González-Vázquez, Fernando Martín, Vladimir S. Malinovsky, Ignacio R. Sola
Physical Chemistry Chemical Physics, 2019, 42, 21, (2019-11-14) Link