Simulating Anti-adhesive and Antibacterial Bifunctional Polymers for Surface Coating using BioScape

Traditionally biomaterials development consists of designing a surface and testing its properties experimentally. This trial-and-error approach is limited because of the resources and time needed to sample a representative number of configurations in a combinatorially complex scenario. Therefore, computational modeling is of significant importance in identifying best antibacterial materials to prevent and treat implant related biofilm infections. In this paper we focus on bifunctional surface with polymer brushes and Pluronic-Lysozyme conjugates developed by Henk Busscher's group in Groningen, The Netherlands. The bifunctional brushes act as anti-adhesive due to the unmodified polymer brushes and antibacterial, because of the Pluronic-Lysozyme conjugates. They developed and studied three different surfaces with varying proportions of antibacterial and anti-adhesive properties. In order to aid the development of optimal bifunctional surfaces, we build a three dimensional computational model using BioScape, an agent-based modeling and simulation language developed by Compagnoni's group at Stevens. We model two different experimental phases: adhesion and growth. We use the results of experiments on two surfaces as training data, and we validate our model by reproducing the experimental results from the third surface. The resulting model is able to simulate varying configurations of surface coatings both at adhesion and growth phases at a fraction of the time necessary to perform in-vitro experiments. The output of the model not only plots populations over time, but it also produces 3D-rendered videos of bacteria-surface interactions enhancing the visualization of the system's behavior.