Protein Adsorption at Surfaces: Comparative Characterization by means of Simulation and Experiment

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Protein adsorption is an important primary step if material's surfaces get into contact with non-sterile fluids. In this context, one of the applicants has studied protein film formation in particular on real technical surfaces with, e.g., scanning force spectroscopy and dynamic contact angle analysis. While important application parameters such as strength and reversibility of protein adsorption can be determined, many details on the molecular scale remain unclear.Thus in this project main emphasis is put on the combination of experiment and molecular dynamics simulations. Experiments will be performed under conditions which are s similar as possible to those of the simulation. Furthermore, additional methods such as ir spectroscopy and, if sensitive enough, calorimetry, to validate the simulation data. On the other hand, the MD simulations will be performed under increasingly complex and thus more real-world boundary conditions. Aim is the development of simulations with predictive power. The latter are of particular importance because only a few proteins are available in pure solution and at acceptable prizes to perform extensive adsorption studies.