Mapping Intrachannel Diffusive Dynamics of Interacting Molecules onto a Two-Site Model: Crossover in Flux Concentration Dependence.

This study focuses on how interactions of solute molecules affect the concentration dependence of their flux through narrow membrane channels. It is assumed that the molecules cannot bypass each other because of their hard-core repulsion. In addition, other short- and long-range solute-solute interactions are included into consideration. These interactions make it impossible to develop an analytical theory for the flux in the framework of a diffusion model of solute dynamics in the channel. To overcome this difficulty, we course-grain the diffusion model by mapping it onto a two-site one, where the rate constants describing the solute dynamics are expressed in terms of the parameters of the initial diffusion model. This allows us (i) to find an analytical solution for the flux as a function of the solute concentration and (ii) to characterize the solute-solute interactions by two dimensionless parameters. Such a characterization proves to be very informative as it results in a clear classification of the effects of the solute-solute interactions on the concentration dependence of the flux. Unexpectedly, this dependence can be nonmonotonic, exhibiting a sharp maximum in a certain parameter range. We hypothesize that such a behavior may constitute an element of a regulatory mechanism, wherein maximal flux reports on the optimal solute concentration in the bulk near the channel entrance.