Research

Understanding biomolecular function through dynamics, structure, and computation.

My research follows molecular motion across conformational landscapes to ask how biomolecules regulate, recognize, and transform.

Research principle

Structure provides a frame. Dynamics reveals the mechanism.

01 / 04

Protein & Kinase Dynamics

Scientific question: How do protein motions connect regulated conformational states with activation and autoinhibition?
Approach: Long-timescale molecular dynamics, structural comparison, and mechanistic analysis of conformational ensembles.

Phosphorylation-induced conformational dynamics and inhibition of Janus Kinase 1

02 / 04

Scientific question: How can rare transitions and hidden molecular pathways be sampled more efficiently?
Approach: Enhanced-sampling strategies, transition coordinates, conformational pathways, and energy-landscape analysis.

Effect of sulfation on dermatan sulfate dynamics using Gaussian accelerated MD

03 / 04

Scientific question: How do dynamics and molecular interactions shape recognition between proteins and ligands?
Approach: Molecular simulation and structural characterization focused on interaction networks, ensembles, and mechanistic interpretation.

Recognition of human ISG15 by coronavirus papain-like proteases

04 / 04

Scientific question: What molecular features govern recognition and function across glycobiological and host–pathogen interfaces?
Approach: Computational structural biology connecting molecular interactions with mechanistic questions in glycobiology and infection.

Comparative structural dynamics of H. pylori BabA bound to Lewis b

Methods connect the questions

Research outputs