A computational framework for simulation of the delivery of substances into cells.
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.
Department 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.
Eduardo M B
EM
Campello
Tarek I
TI
Zohdi
D000465:Algorithms; D000818:Animals; D002462:Cell Membrane / Q000737:chemistry / Q000378:metabolism; D003198:Computer Simulation; D004337:Drug Carriers / Q000737:chemistry / Q000378:metabolism*; D018274:Electroporation; D006801:Humans
D004337:Drug Carriers
cell membranes; cells; discrete element methods; drug delivery; micro projectiles; particle methods