Molecular dynamics (MD) and QM/MM have transformed molecular simulation, but long- timescale catalysis, vibronic coupling, and tunneling-linked kinetic isotope effects (KIEs) remain challenging and costly.1 We present the Gated Quantum Resonator (GQR): a chemistry-forward, Bayesian, circuit–Hamiltonian framework in which reactive coordinates are modeled as coupled vibronic–electronic resonators with gateable couplings. Linearization maps directly to RLC networks compatible with SPICE-class solvers,2, 3 and a Bayesian gate update integrates spectroscopic or mechanistic evidence into effective couplings.4–9 GQR complements (rather than replaces) MD/QM by rapidly exploring parameter space and reproducing tunneling anomalies and vibronic signatures that connect to 2D-IR and ET observables.10–16 We outline extensions to enzymology, electrocatalysis, and plasma catalysis as non-equilibrium, gate-driven regimes.17–20 Full derivations, example netlists, and code are provided in the Supporting Information (SI).
J. R. Sutton (Tue,) studied this question.