Surface-Facilitated Trapping by Active Sites: From Catalysts to Viruses

TL;DR

This paper develops a theoretical model to understand how surfaces facilitate trapping at active sites, with implications for catalysis, enzymatic reactions, and viral entry, supported by simulations.

Contribution

It introduces a new theoretical framework for surface-assisted trapping dynamics, accounting for surface diffusion effects, validated by Brownian Dynamics simulations.

Findings

Surface diffusion significantly influences trapping efficiency.

The model accurately predicts trapping behavior when active sites are small.

Potential applications include catalysis and viral infection mechanisms.

Abstract

Trapping by active sites on surfaces plays important roles in various chemical and biological processes, including catalysis, enzymatic reactions, and viral entry into host cells. However, the mechanisms of these processes remain not well understood, mostly because the existing theoretical descriptions are not fully accounting for the role of the surfaces. Here we present a theoretical investigation on the dynamics of surface-assisted trapping by specific active sites. In our model, a diffusing particle can be occasionally reversibly bound to the surface and diffuse on it before reaching the final target site. An approximate theoretical framework is developed, and its predictions are tested by Brownian Dynamics computer simulations. It is found that the surface diffusion can be crucial in mediating the association to active sites. Our theoretical predictions work reasonably well as long as the size of the active site is much smaller than the overall surface area. Potential applications of our method are discussed.