First Principles Molecular Modeling of Sensing Material Selection for Hybrid Biomimetic Nanosensors

Hybrid biomimetic nanosensors use selective polymeric and biological materials that integrate flexible recognition moieties with nanometer size transducers. These sensors have the potential to offer the building blocks for a universal sensing platform. Their vast range of chemistries and high conformational flexibility present both a problem and an opportunity. Nonetheless, it has been shown that oligopeptide aptamers from sequenced genes can be robust substrates for the selective recognition of specific chemical species. Here we present first principles molecular modeling approaches tailored to peptide sequences suitable for the selective discrimination of small molecules on nanowire arrays. The modeling strategy is fully atomistic. The excellent performance of these sensors, their potential biocompatibility combined with advanced mechanistic modeling studies, could potentially lead to applications such as: unobtrusive implantable medical sensors for disease diagnostics, light weight multi-purpose sensing devices for aerospace applications, ubiquitous environmental monitoring devices in urban and rural areas, and inexpensive smart packaging materials for active in-situ food safety labeling.