Modeling of Nano-/Micro-machine Crowds: Interplay between the Internal State and Surroundings

Abstract: The activity of biological cells is primarily based on chemical reactions and typically modeled as a reaction-diffusion system. Cells are, however, highly crowded with macromolecules, including a variety of molecular machines such as enzymes. The working cycles of these machines are often coupled with their internal motion (conformational changes). In the crowded environment of a cell, motion interference between neighboring molecules is not negligible, and this interference can affect the reaction dynamics through machine operation. To simulate such a situation, we propose a reaction-diffusion model consisting of particles whose shape depends on an internal state variable, for crowds of nano- to micro-machines. The interference between nearby particles is naturally introduced through excluded volume repulsion. In the simulations, we observed segregation and flow-like patterns enhanced by crowding out of relevant molecules, as well as molecular synchronization waves and phase transitions. The presented model is simple and extensible for diverse molecular machinery, and may serve as a framework to study the interplay between the mechanical stress/strain network and the chemical reaction network in the cell. Applications to more macroscopic systems, e.g., crowds of cells, are also discussed.