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. To address this reality, we used BioScape, a concurrent and agent based modeling and simulation language for bacteriamaterials interactions to build a computational model of anti-adhesive and antibacterial bifunctional polymers for surface coating developed by Henk Busscher’s Group in Groningen, The Netherlands. The bifunctional brushes act as antiadhesive due to the property of the polymer brush and antibacterial due to the lysozyme activity. Our computational model is build for 3 different surfaces, unmodified Pluronic, 1 % Pluronic-Lysozyme and 100 % Pluronic-Lysozyme for the adhesion and the growth phase and yields the amount of dead and live bacteria throughout the experiments. The output of the model not only plots populations over time, but it also produces 3D-rendered videos of bacteriasurface interactions enhancing the visualization of the system’s behavior. 1