(5as) Fundamental Interactions at Biomolecular Interfaces: An Integrated Simulation and Experimental Approach

The success of biomaterials is controlled by the interface between the foreign material and the tissue or contacting body fluid. Therefore, it is vital to control the properties of the material and the interactions occurring at this complex interface. However, the biointerface can be difficult to study as the surface of interest is buried in a solution of potentially unstable and variable chemistry that impacts the nature of the interactions possible. My research focuses on studying the physical and thermodynamic mechanisms of interactions at the biointerface using an integrated approach of molecular simulations and fundamental experimental techniques.

Motivated primarily by the need for robust and stable surface coatings that prevent non-specific protein adsorption and cell adhesion for the marine, sensing, and biomedical industries, my research has linked interfacial properties like surface hydration structure and dynamics to repulsive forces generated on probe proteins. My research has also investigated calculating the change in free energy during protein adsorption from simulations as a predictor of surface nonfouling ability. Simulations predict a strong correlation between surface hydration and nonfouling ability. Therefore, the intrinsic hydration capacity of candidate nonfouling materials was evaluated by measuring the partial molal volume at infinite dilution. When normalized by solute size, the measured hydration capacity correlates directly with protein adsorption data to surfaces presenting similar chemical groups. This strong relationship suggests that simple molal volume measurements could be used to screen candidate nonfouling materials.

My future research goals are to apply the integrated simulation and experimental approach to elucidate molecular-level mechanism of biological interfacial phenomena. Significant amounts of biological interfacial research focuses on characterization and description and offers little insight into the fundamental mechanisms. However, by pairing molecular simulations and basic experimentation techniques, the mechanisms of interactions can be discovered which would lead to rational material design and property-targeted progress.