About

We investigate the dynamics of complex molecular systems to reveal how structure, motion, and function are interconnected. We integrate network theory, molecular simulations, and statistical mechanics to formulate predictive models of biomolecular behavior.

Our current research directions include:

🧩 Protein conformational ensembles — identifying and characterizing multiple structural states that underlie molecular function.

🌐 Communication pathways in proteins — mapping small-world residue networks to explain long-range allosteric signaling.

⚙️ Simulation-driven mechanism discovery — using perturbation-response scanning and advanced sampling to uncover ligand entry–exit routes.

🧮 Method development — creating new analysis frameworks to interpret complex simulation data.

💊 Antibiotic resistance and evolution — elucidating how point mutations and epistasis shape adaptive landscapes, leading to a designed compound that blocks resistance evolution.

By coupling computational precision with theoretical innovation, we aim to chart the principles governing biomolecular dynamics and to inspire new approaches in molecular design and drug discovery.

Check out our GitHub