The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study.

We provide a high resolution, all-atom, femto-second molecular dynamics (MD) simulation of the passage of K+ ions and H2O molecules through the selectivity filter of the KcsA potassium ion channel, based on first principle physical methods. Our results show that a change in the length of the selectivity filter of as little as 3%, regardless of whether the filter is made longer or shorter, will reduce the K+ ion current by around 50%. In addition, further squeezing or stretching by about 9% can effectively stop the current. Our results demonstrate optimized conformational dynamics that associate an increased mobility of parts in the filter linings with a standard configuration, leading to maximized conduction rates that are highly sensitive to geometrical distortions. We discuss this latter aspect in relation to lateral membrane effects on the filter region of ion channels and the 'force from lipids' hypothesis.

Quantum Dynamics and Non-Local Effects Behind Ion Transition States during Permeation in Membrane Channel Proteins.

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.

A solid oxide photoelectrochemical cell with UV light-driven oxygen storage in mixed conducting electrodes.

A single crystalline SrTiO3 working electrode in a zirconia-based solid oxide electrochemical cell is illuminated by UV light at temperatures of 360-460 °C. In addition to photovoltaic effects, this leads to the build-up of a battery-type voltage up to more than 300 mV. After switching off UV light, this voltage only slowly decays. It is caused by UV-induced oxygen incorporation into the mixed conducting working electrode and thus by changes of the oxygen stoichiometry δ in SrTiO3-δ under UV illumination. These changes of the oxygen content could be followed in time-dependent voltage measurements and also manifest themselves in time-dependent resistance changes during and after UV illumination. Discharge currents measured after UV illumination reveal that a large fraction of the existing oxygen vacancies in SrTiO3 become filled under UV light. Additional measurements on cells with TiO2 thin film electrodes show the broader applicability of this novel approach for transforming light into chemical energy and thus the feasibility of solid oxide photoelectrochemical cells (SOPECs) in general and of a "light-charged oxygen battery" in particular.

Photon exchange and entanglement formation during transmission through a rectangular quantum barrier.

When a quantum particle traverses a rectangular potential created by a quantum field both photon exchange and entanglement between particle and field take place. We present the full analytic solution of the Schrödinger equation of the composite particle-field system allowing investigation of these phenomena in detail and comparison to the results of a classical field treatment. Besides entanglement formation, remarkable differences also appear with respect to the symmetry between energy emission and absorption, resonance effects and if the field initially occupies the vacuum state.

A quantum-mechanical description of ion motion within the confining potentials of voltage-gated ion channels.

Voltage-gated channel proteins cooperate in the transmission of membrane potentials between nerve cells. With the recent progress in atomic-scaled biological chemistry, it has now become established that these channel proteins provide highly correlated atomic environments that may maintain electronic coherences even at warm temperatures. Here we demonstrate solutions of the Schrödinger equation that represent the interaction of a single potassium ion within the surrounding carbonyl dipoles in the Berneche-Roux model of the bacterial KcsA model channel. We show that, depending on the surrounding carbonyl-derived potentials, alkali ions can become highly delocalized in the filter region of proteins at warm temperatures. We provide estimations on the temporal evolution of the kinetic energy of ions depending on their interaction with other ions, their location within the oxygen cage of the proteins filter region, and depending on different oscillation frequencies of the surrounding carbonyl groups. Our results provide the first evidence that quantum mechanical properties are needed to explain a fundamental biological property such as ion selectivity in transmembrane ion currents and the effect on gating kinetics and shaping of classical conductances in electrically excitable cells.