Mathematical Modeling for Ion Channels

Dear Colleagues,

Ion channels are pore-forming transmembrane proteins allowing for the rapid and selective transport of ions down their electrochemical gradients. Their activity can be considered a complex, noisy process that deeply affects the biology of virtually all known cells. From this perspective, over the decades a plethora of investigations have been carried out to improve our understanding of ion channels’ functioning and their biological importance. Besides the unprecedented experimental insights, modeling and simulations have been an integral part of the development of the field.

Ever-more-advanced in silico studies have allowed for the reconstruction of 3D channel structures and understanding of the mechanisms of their physical inter- and intramolecular interactions, which shape channels’ selectivity, conductance, and gating. Due to the inherent complexity and nonlinearity of ionic transport through ion channels, there is no unique theoretical framework for the gating dynamics. Over the years, various mathematical approaches have been developed, each offering unique insights into different aspects of this intricate phenomenon. Still, the more we uncover about the process, the more evident the gaps in our understanding become, including the persistent questions of structure–function relationships, the theory of ionic permeation, collectivity phenomena, the scalability of molecular transport processes, and potential memory effects, to list only a few. Among the mechanistic aspects of channel activity, which remain not fully understood, there are entropic effects associated with ordered ionic flow through confined channel pores.

Additionally, in the analysis of experimental data on ionic transport, information theory measures remain underutilized, despite their strong interpretative potential.

This Special Issue serves as an open forum for high-quality articles on the mathematical modeling and simulation of various aspects of ionic transport through ion channels and biomimetic nanopores. In line with the journal’s scope, we particularly welcome articles exploring the entropic aspects of ionic transport, including the entropy-based regulation of ionic fluxes and the entropic potential of channel conformational dynamics. Additionally, we encourage submissions that introduce new techniques or innovative applications of existing methodologies based on information entropy (e.g., Shannon entropy, sample entropy, multiscale entropy, and slope entropy) for analyzing experimental data.

This SI on Mathematical Modeling for Ion Channels promotes computational studies and their diversity, robustness, and potency to provide new insights into ion-channel-oriented research.

Dr. Agata Wawrzkiewicz-Jałowiecka
Guest Editor

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