Research

I create robust, open-source computational tools in Python, Rust, and JavaScript while emphasizing reproducibility, performance, and interactivity for scientific applications.

I specialize in quantum chemistry to capture reaction pathways, molecular properties, and solvation.

I am experienced in large-scale MD simulations of biomolecular systems using classical, QM/MM, and ab initio methods.

I develop robust and scalable machine learning and classical force fields that accurately reproduce quantum chemical data for small molecules and non-standard residues.

I utilize advanced computational approaches, including molecular docking, virtual screening, alchemical free-energy simulations, and systematic lead optimization strategies.