Modeling the Device Behavior of Biological and Synthetic Nanopores with Reduced Models

• Main Authors: Dezső Boda, Mónika Valiskó, Dirk Gillespie
• Format: Article
• Language: English
• Published: MDPI AG 2020-11-01
• Series: Entropy
• Subjects: nanopores; ion channels; reduced models; Monte Carlo; classical Density Functional Theory; Poisson-Nernst-Planck
• Online Access: https://www.mdpi.com/1099-4300/22/11/1259

Biological ion channels and synthetic nanopores are responsible for passive transport of ions through a membrane between two compartments. Modeling these ionic currents is especially amenable to reduced models because the device functions of these pores, the relation of input parameters (e.g., applied voltage, bath concentrations) and output parameters (e.g., current, rectification, selectivity), are well defined. Reduced models focus on the physics that produces the device functions (i.e., the physics of how inputs become outputs) rather than the atomic/molecular-scale physics inside the pore. Here, we propose four rules of thumb for constructing good reduced models of ion channels and nanopores. They are about (1) the importance of the axial concentration profiles, (2) the importance of the pore charges, (3) choosing the right explicit degrees of freedom, and (4) creating the proper response functions. We provide examples for how each rule of thumb helps in creating a reduced model of device behavior.