Abstract
In this paper, we propose a simple computational framework for the rapid simulation of the delivery of substances into cells. Our approach treats the substances and the cell membrane as a collection of particles forming a discrete dynamical system, which is described by Newtonian equations in a purely mechanistic way. Detailed aspects about the modeling of particle interactions are discussed and resolved. The main advantage of such an approach is that it can offer a good qualitative picture of the delivery mechanism without the need to resort to detailed descriptions of the complex intermolecular interactions that are observed at small scales of the cell membrane. A numerical time integration scheme is formulated for solution of the system dynamics, and examples of simulations are provided. Computational particle-based models render reliable and fast simulation tools. We believe they can be very useful to help advance the design of delivery systems.
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