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Final Report Summary - BIOFUS (Biofunctionalized surfaces: a multiscale modeling approach)

The aim of the Marie-Curie project entitled Biofunctionalized surfaces: a multiscale modeling approach (in short BioFuS) was to investigate the properties of biologically modified surfaces, surfaces on which biomolecules have been attached. The interest on these biomaterials is high with respect to their potential applications ranging from bio-electronics and bio-sensors to templates for programmable self-assembly. From a theoretical point of view, though, the challenges related to modeling such biomodified materials are complex. In this project, the tools for the investigation should be purely computational utilizing different approaches, spanning different time and length scales and ranging from single- to multiscale schemes. The choice of the scheme used is based on the type of properties under study and the desired accuracy. Different types of biomolecules (from a single nucleotide to a short sequence of double-stranded and single-stranded DNA, and small peptides) attached on a variety of surfaces, metallic (gold) as well as non-metallic (carbon-based and silicon), were to be characterized and studied, while various factors affecting these biomaterials were proposed to be examined. The goal was an in depth understanding of the structure, mechanical stability, and properties of biofunctionalized surfaces and a guide to experiments for potential biotechnological applications. In order to pursue this goal many preliminary tests and a check or update of the necessary computational tools and schemes was essential.

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