A simulative method for the analysis of conduction properties of ion channels based on first-principle approaches

The aim of this work is to study the conduction properties of selective ion channels by means of a Monte Carlo simulation that yields both current and its noise under open-gate conditions. A multi-ion model is used, where the ion binding sites around and inside the protein, the allowed transitions between different occupancy states and the associated rate constants are obtained from the atomic structure and ab-initio MD simulations.