Efstathia Mantzari: Molecular modelling of biospecies adsorption and interactions at model interfaces

Drawing inspiration from nature has been a common strategy for developing protein-based materials with exceptional properties. Barnacles and mussels are marine organisms with a remarkable ability to stick to almost any surface underwater, motivating the development of biomimetic adhesives as well as antifouling strategies. This thesis aims to elucidate the structure–function relationships of the proteins directly tied to adhesion and how they interact in different model surfaces with distinct properties. Using computational approaches, from atomistic molecular dynamic simulations to AI-based methods combined with experimental data, the thesis focuses on uncovering atomistic mechanisms governing protein structure, dynamics, and adsorption, enabling the rational design of protein-based adhesives with tunable mechanical and biocompatible properties.