Three-State Diffusion Model of DNA Glycosylase Translocation along Stretched DNA as Revealed by Free Energy Landscapes at the All-Atom Level, J. Chem. Theory. Compt. 20, 2666, 2024

Isomerization Pathways of a Mismatched Base Pair of A:8OG in Free Duplex DNA, J. Chem. Inf. Model, 64, 4511, 2024

Computational Probing of the Folding Mechanism of Human Telomeric G­Quadruplex DNA, J. Chem. Inf. Model, 63, 6366, 2023

Improving All-atom force field to accurately describe DNA G-quadruplex loops, J. Phys. Chem.B. 126, 6199, 2022

Computational Probing of Temperature-dependent Unfolding of a Small Globular Protein: From Cold to Heat Denaturation, J. Chem. Theory Comput. 2021, 17, 515-524

Free energy Landscape of a pH-Modulated G*C base pair transition from Watson-Crick to Hoogsteen state in Duplex DNA, J. Chem. Theory Comput. 17, 2556 (2021).

Improving Temperature Generator in Parallel Tempering Simulation in the NPT Condition, J. Chem. Theory Comput. 2020, 16, 1827-1833

Free Energy-Based Refinement of DNA Force Field via Modification of Multiple Nonbonding Energy Terms

Free Energy Landscape of Lesion Recognition by Human 8-Oxoguanine DNA N-Glycosylase 1: Mechanistic Insights into Detection and Processing of 8-Oxoguanine in DNA

pH Dependence of HSF1 trimerization is shaped by intramolecular interactions