Summhammer, J., Sulyok, G., & Bernroider, G. (2018). Quantum Dynamics and Non-Local Effects Behind Ion Transition States during Permeation in Membrane Channel Proteins. Entropy, 20(8), 1–13. https://doi.org/10.3390/e20080558
We present a comparison of a classical and a quantum mechanical calculation of the motion of K+ ions in the highly conserved KcsA selectivity filter motive of voltage gated ion channels. We first show that the de Broglie wavelength of thermal ions is not much smaller than the periodic structure of Coulomb potentials in the nano-pore model of the selectivity filter. This implies that an ion may no longer be viewed to be at one exact position at a given time but can better be described by a quantum mechanical wave function. Based on first principle methods, we demonstrate solutions of a non-linear Schrödinger model that provide insight into the role of short-lived (~1 ps) coherent ion transition states and attribute an important role to subsequent decoherence and the associated quantum to classical transition for permeating ions. It is found that short coherences are not just beneficial but also necessary to explain the fast-directed permeation of ions through the potential barriers of the filter. Certain aspects of quantum dynamics and non-local effects appear to be indispensable to resolve the discrepancy between potential barrier height, as reported from classical thermodynamics, and experimentally observed transition rates of ions through channel proteins.