Computational Modeling of DNA-Nanotube Hybrid Conjugates for Biosensor Applications

Abstract

DNA-single walled carbon nanotubes (SWNT) conjugates are promising materials for optical sensing of biological molecular analytes. Here, we use molecular dynamics (MD) simulations and machine learning techniques to examine these materials by themselves and in the presence of biological analytes. First, we explore the relationship between structural conformation, binding affinity, and kinetic stability for short single-stranded oligonucleotides adsorbed on SWNTs, by using MD simulations, temperature replica exchange MD calculations, and kinetic stability experimental measurements.