A computational framework for simulation of the delivery of substances into cells
Eduardo M B Campello1, Tarek I Zohdi
1Department of Structural and Geotechnical Engineering, Polytechnic School, University of São Paulo, P.O. Box 61548, 05424-970, São Paulo, SP, Brazil; Department of Mechanical Engineering, University of California at Berkeley, 6195 Etcheverry Hall, 94720-1740, Berkeley, CA, USA.
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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