Northwestern Chemistry welcomes Soumyajit Karmakar from the Indian Institute of Technology, hosted by Songi Han.
Enzyme Catalysis to Spin Qubits: Bridging Quantum Biology to Quantum Information
All matter, living or inert, is bound by the laws of physics. At the intersection of chemistry, biology, and quantum science, we ask how complex molecular environments govern electronic structure and chemical reactivity? We developed a multiscale computational framework combining classical molecular dynamics (cMD), quantum mechanics/molecular mechanics (QM/MM), enhanced sampling, and ab initio molecular dynamics (AIMD). We first applied it to human iodotyrosine deiodinase (hIYD), a crucial flavoprotein tied to thyroid health. By engineering specialized force fields for halogenated substrates, the simulations revealed how active-site electrostatics and conformational “butterfly modes” regulate flavin reactivity, with the N5 proton of flavin as catalytic driver and how transient halogen bonds steer substrate recognition1. Simulation of clinical mutants linked molecular-level perturbations to disease phenotypes2. We extended this paradigm to quantum information science. We investigated TEMPO-based molecular spin qubits3. We Investigated both isolated radicals and self-assembled monolayers on Au (111) surfaces, and quantified how molecular motion, packing density, and surface interactions dictate spin-phonon coupling, hyperfine interactions, and longitudinal relaxation times (T1). Across both systems, a singular principle emerges, i.e., molecular environment dictates electronic and spin dynamics. Looking forward, we aim to use flavin-binding proteins as controllable quantum platforms, transforming biomolecules into tunable architectures for next-generation quantum technologies.
Jillian Wilson
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