Multiscale Modeling of Ion Channels Electrophysiology: from Atomistic Description to Whole-Cell Models

The electrophysiological modeling of excitable cells is a fundamental tool to understand their collective behaviour, and to predict their response to endogenous or exogenous stimulation. Excitable cells constitute ideal biosensor models. They can be used to design inorganic sensors, reproduce the physiological circuitry, or build mixed inorganic-organic sensors, including cells in organic electronics. The most critical aspect in models, such as the Hodgkin-Huxley ones, is the determination of the values of the model parameters. Such values are, at present, mostly obtained from experimental electrophysiological data, and when those data lack for specific cells or channels, this can strongly impact the build of reliable models. Here we show how a proper usage of multiscale simulation tools, starting from molecular modeling, can provide reliable in silico estimation of ion channels conductance for cells modeling, discussed with respect to experimental data.