The interaction of proteins with synthetic material surfaces, and the effects of these interactions on the bioactive state of the protein, are of fundamental importance for a wide variety of biomedical applications. While experimental methods alone are quite limited, molecular modeling methods are inherently well suited to probe the molecular mechanisms controlling protein-surface interactions. However, modeling methods must be carefully developed and validated before they can be confidently used. The objective of this research is to develop multiscale modeling methods that can be used to accurately simulate and predict protein-surface interactions ranging from the atomistic to the macromolecular scales and beyond. Our approach to this hierarchical problem begins with the parameterization of the interactions between individual amino acids and model surfaces based on matched experimental data sets, both at the fully atomistic and the coarse-grained levels of structure. Once parameterized, all-atom and coarse grained simulations will be conducted to represent the adsorption behavior of whole proteins, with comparisons again made with experimental data for validation. Once validated, the coarse-grained methods will be further extended in length scale to represent the competitive adsorption between multiple proteins in solution (i.e., Vroman effects) to predict the bioactive state of the resulting adsorbed protein layer on a surface. The successful development of these methods will provide a powerful resource for surface design to understand and control adsorbed protein structure and bioactivity.
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