My research group develops mathematical, computational, and AI-guided approaches to understand protein dynamics, allostery, and function, with growing applications in mechanism-guided drug discovery.
I completed my doctoral studies in Applied Mathematics in Toronto, Canada, under the mentorship of Walter Whiteley, a pioneer in rigidity theory. My PhD and Master’s research, including a university-wide best thesis prize, produced theoretical advances and rigidity-based algorithms for analyzing molecular flexibility, protein motions, mechanical linkages, and robotics-inspired constraint systems.
Building on this mathematical foundation, I developed Rigidity Transmission Allostery (RTA), a computational framework for predicting how local perturbations in protein structures can propagate over long distances to alter rigidity, flexibility, conformational dynamics, and function. RTA and related methods have been applied to GPCRs, enzymes, antibodies, intrinsically disordered proteins, and large protein assemblies, with validation through structural biology, NMR, HDX, mutagenesis, and functional experiments.
A major direction of my current work is to move beyond static structures and binding alone toward functional molecular design. I am especially interested in predicting how ligands, mutations, antibodies, nanobodies, and designed binders reshape allosteric communication, conformational ensembles, signaling efficacy, selectivity, and pharmacological outcomes. This work supports mechanism-guided allosteric drug discovery, particularly for GPCRs and other therapeutically important or difficult-to-drug targets.
My research is highly interdisciplinary, spanning applied mathematics, computational biology, structural biology, bioinformatics, machine learning, AI, and drug discovery. I collaborate internationally with experimentalists, computational biologists, mathematicians, NMR spectroscopists, structural biologists, and pharma/biotech partners. Current themes include GPCR activation and biased signaling, allosteric therapeutics, AlphaFold and NMR structure validation and refinement, intrinsically disordered proteins, geometric Monte Carlo simulations, reinforcement learning, and new mathematical algorithms for large-scale analysis of protein dynamics and allostery.
I am also interested in outreach activities that increase public awareness of applied mathematics and computational biology as powerful tools for understanding life and designing novel medicines. I was the author of the protein mobility animations in the film “Donald Coxeter: The Man Who Saved Geometry,” and I have organized workshops and international conferences in rigidity theory and biological applications, including events at the Fields Institute for Research in Mathematical Sciences.
For recent research activity, please see my Google Scholar profile.
I have played competitive tennis since a young age and have a strong passion for the outdoors and fitness.
