Molecular dynamics model for the antibactericity of textured surfaces

Abstract

An original model has been developed for the initial stage of bacterial adhesion on textured surfaces. Based on molecular dynamics, the model describes contact between individual bacterial cells in a planktonic state and a surface, accounting for both the mechanical properties of the cells and the physico-chemical mechanisms governing interaction with the substrate. Feasibility of the model is assessed via comparison with experimental results of bacterial growth on stainless steel substrates textured with ultrashort laser pulses. Simulations are performed for two different bacterial species, Staphylococcus aureus and Escherichia coli, on two distinct surface types characterised by elongated ripples and isolated nanopillars, respectively. Calculated results are in agreement with experiment outcomes and highlight the role of mechanical stresses within the cell wall due to deformation upon interaction with the substrate, creating unfavourable conditions for bacteria during the initial phases of adhesion. Furthermore, the flexibility of the model provides insight into the intricate interplay between topography and the physico-chemical properties of the substrate, pointing to a unified picture of the mechanisms underlying bacterial affinity to a textured surface.

Keywords: Antibacterial surfaces; Escherichia coli; Molecular dynamics; Staphylococcus aureus; Textured surfaces; Ultrashort pulse laser processing.