I was born in Seoul, South Korea on October 5th of 1985. I attended Baekshin High School and graduated in 2003; then attended Inha University, majored in biological engineering, and received a Bachelor of Science in the spring of 2010. During my B.S. career, I served a 2-year military duty in the Korean Army right after the 4th semester (2006 - 2008). In March 2010, I came to the United States and started working as a visiting scholar in the Department of Chemical and Biomolecular Engineering at North Carolina State University. After completing 1-year visit at NCSU, I returned to South Korea, began graduate study in the Department of Biological Engineering at Inha University, and received a Master of Engineering in the fall of 2012. Upon achievement of the master's degree, I subsequently started my Ph.D. study in the Department of Materials Science and Engineering at NCSU working under the guidance of a research advisor, Dr. Yaroslava G. Yingling. I continued to work as a postdoc researcher in the same research group at NCSU until 2018. I joined PNNL in 2019 as a postdoc researcher and was promoted to Staff Scientist in 2022. 

Currently, I am a Computational Scientist at PNNL and focusing on understanding reaction mechanisms of various biocatalysts and exploring bio-molecular structures under various conditions using computational biophysics such as molecular dynamics (MD), density functional theory (DFT), quantum mechanics/molecular mechanics (QM/MM), etc.

 (1) Molecular Dynamics Simulations

I have extensive experience in predicting important properties of various biomaterials using molecular dynamics (MD) simulations. I have performed not only all-atom unbiased MD simulations but also steered MD (SMD), umbrella samplings, metadynamics, etc. 

• Software that I have been using:

  • AMBER & AMBERTOOLS (since 2010)

  • NAMD (since 2014)

  • GROMACS (since 2019)

  • CP2K for QM/MM (since 2019)

  • VMD for visualization & analyses (since 2010)

  • Discovery Studio for structure preparations (since 2010)

  • Plumed coupled with GROMACS for metadynamics (since 2019)

(2) DFT & Ab-initio Methods 

After I joined PNNL, I performed energy calculations such as single-point energy and the free energy of some important molecules using DFT, or ab-initio approaches. Also, these methods are used for benchmark or partial charge estimation coupled with the RESP method. 

• Software that I have been using:

  • NWchem (since 2019)

  • GAMESS (since 2013)

(3) QM/MM Calculations 

After I joined PNNL, I am also employing QM/MM simulations by treating important substrates inside the active site as a QM region and the rest of them as a MM region. By using QM/MM with thermodynamic integrations, we estimate the free energy profile of certain molecules along the reaction coordinate of interest.

• Software that I have been using:

  • CP2K for QM/MM (since 2019)

(4) Analyses & Other Skills

• Programming Languages

  • Proficient in shell scripting (bash/csh/tcl)

  • Knowledge of MATLAB, Perl, Python, C, C++, and R

• Computer Systems (Proficiency)

  • Linux, Microsoft Windows

  • Microsoft Office Products

  • Adobe Photoshop & Illustrator