Interaction of proteins with solid surfaces - molecular modelling and experiment
When solid substrates are exposed to proteins in aqueous environment they will most likely adsorb which is the first step in many biological processes. For instance, the unspecific interaction of proteins with biomaterials is a key factor for biocompatibility of implants. Protein adsorption on biomedical implants in contact with the blood stream can promote thrombosis or initiate the adhesion of bacteria, which can lead to inflammation and thus to the failure of the implant. The adhesion forces and the extent of protein unfolding in single molecule force spectroscopy experiments give a detailed understanding of the interaction of proteins with solid substrates. Dedicated molecular dynamics (MD) simulations (AG Urbassek, University of Kaiserslautern) provide additional insight into the adsorption and desorption processes. The protein and surface as well as parameters, like cantilever spring constant and surrounding solution, are – if possible – chosen in a way that they are accessible for both, simulation and experiment.