Multiscale simulation of ion transport through biological and synthetic channels

Basic data for this project

Description

Ion channels are of enormous importance for living cells, but simulation and understanding of their regulation is still a challenging and widely open task. Reasons are the enormous complexity of the molecular details, the long time scale of the underlying processes, and the long range character of the electrostatic interactions requiring large system sizes. Similar issues appear for synthetic ion channels (nanopores in polymer membranes), which have a strong technological potential. In the proposed project the simulation of biological and synthetic ion channels is tackled by modern multi-scale methods linking continuum approaches based on Poisson-Nernst-Planck equations to microscopic computations with full atomistic detail. The approaches will be tested and calibrated for polymer nanopores, where experimental data over a wide range of conditions will be collected, and compared with simulation results. Moreover, the resulting methods shall be applied and validated with state of the art approaches for calcium and potassium ion channels. New insights also concerning the function of other ion channels are expected.