Quantum Dynamic Investigations of Redox in Biology

The project will build a theoretical framework using the path integral formulation of quantum mechanics to elucidate kinetic factors, uncover reaction pathways, and compute rates, accounting for quantum nature of charge transfer (zero-point energy, tunneling, quantum coherence). It will retain computational efficiency of classical molecular dynamics and integrate with multiscale methods like QM/MM. The framework will be demonstrated on model systems including a nitrification enzyme, a multi-metal center drug candidate, and a radical relay protein to answer key questions in redox biology regarding electron/proton transfer sequences, environmental effects on reactivity, and drivers of long-range electron transfer.