Systematic Evolution of High-affinity ssDNA Sequence to Carbon Nanotube

Single-walled carbon nanotubes (SWCNTs) have gained significant interest for their potential in biomedicine and nanoelectronics; particularly, the functionalization of SWCNTs with single-stranded DNA (ssDNA) enables precise control of SWCNT alignment and the development of optical and electronic biosensors. Our study addresses gaps in understanding by employing high-throughput systematic evolution, enriching high-affinity ssDNA sequences from a vast random library. We identify specific base compositions and patterns that govern the binding affinity between ssDNA and SWCNTs. Molecular dynamics simulation validates the stable ssDNA conformation on SWCNT and reveal the pivotal role of hydrogen bonds in this interaction. Additionally, we demonstrate machine learning's capacity to accurately distinguish high-affinity ssDNA sequences, providing an accessible model on a dedicated webpage (http://service.k-medai.com/ssdna4cnt). These findings open new avenues for high-affinity ssDNA-SWCNT constructs for enduring and sensitive molecular detection across diverse scientific disciplines.