Modelling Biomolecular Interactions of Protein Solutions: Combining Theories and Experiments

Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. Combining computational models with conventional experimental represents a clever strategy to deal with such investigations. Experiments provide numerous information about the studied system and can be used for tuning and refine computational models. In turn, computational models provide insights at a molecular level and can be employed as predictive tools. In this thesis, we first describe the main interactions arising in protein solutions. Secondly, we introduce the theories behind the computational tools we employed to perform our investigations, mostly consisting of molecular dynamics (MD) and Monte Carlo (MC) techniques. Finally, based on the range of applicability, we illustrate the models we developed in combination with conventional experiments. With such a strategy, we provide insight into different protein solutions and bio-inorganic interfaces.