Institution

Abstract:

The proposed research project will deal with biofunctionalized materials, specifically surfaces on which biomolecules have been attached. These novel biomaterials have recently attracted attention, as they are believed to potentially give rise to a variety of innovative biotechnological applications, ranging from bio-electronics and bio-sensors to templates for programmable self-assembly. From a more fundamental point of view, the complex behavior of biopolymers at interfaces is not yet fully understood and poses a challenging theoretical and experimental problem. The effect of various factors will be investigated, like the deformations (mechanical or thermal) occurring on the biomolecule or the surface and the effect of the surrounding fluid solvent (pH and fluid flow). On these surfaces (metallic (gold) as well as non-metallic (carbon-based and silicon)), biomolecules will be grafted at various orientations. These biomolecules will range from a single nucleotide to a short sequence of double-stranded and single-stranded DNA, and small peptides. The current research will be conducted using purely computational and theoretical tools. Simulation techniques based on different methodologies will be used, the choice of which will be based on the type of properties under study and the desired accuracy. This will probe the scanning of different spatial and temporal scales, and thus lead to an in depth understanding of the structure and properties of biofunctionalized surfaces and a guide to experiments for potential biotechnological applications.