Biophysical Modeling of Lipopolysaccharides in Gram-Negative Bacteria: From Atomic to Colloidal Models

Lipopolysaccharides (LPSs) are key components of the bacterial outer envelope, determining its structural integrity, barrier properties, and interactions with the surrounding environment. This review analyzes the relationship between the molecular architecture of LPSs and their physicochemical properties. Particular attention is being paid to the organization of LPS-containing supramolecular assemblies, including bacterial outer membranes, bilayers, micelles, and LPS brushes. The review further focuses on theoretical frameworks employed to describe LPS layers and discusses the physical meaning of the parameters involved in these models. The simulations involve a wide range of approaches starting from all-atom molecular treatment and up to polymer and colloidal approaches. When considering these models, we focus on the relationships between parameters that are addressed at each level of modeling. It is shown that biological functions such as membrane stability and bacterial adhesion are largely governed by the molecular organization of LPS. This structure–property relationship provides a basis for predicting the performance of anti-adhesive biomaterials, antimicrobial strategies, and bactericidal agents.