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

如果材料表面与非无菌液体接触，蛋白质吸附是重要的主要步骤。在这方面，申请人之一研究了蛋白质膜的形成，特别是在真实的技术表面上，例如，扫描力谱和动态接触角分析。虽然蛋白质吸附的强度和可逆性等重要的应用参数可以确定，但分子尺度上的许多细节仍然不清楚，因此本项目的主要重点是实验和分子动力学模拟的结合。实验将在尽可能与模拟相似的条件下进行。此外，其他方法，如红外光谱，如果足够灵敏，量热法，以验证模拟数据。另一方面，MD模拟将在越来越复杂的边界条件下进行，从而更加真实。目标是开发具有预测能力的模拟。后者是特别重要的，因为只有少数蛋白质可在纯溶液中，并在可接受的价格进行广泛的吸附研究。

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.