Binding of nucleobases with single-walled carbon nanotubes: Theory and experiment

We report the binding energy of various nucleobases (guanine (G), adenine (A), thymine (T) and cytosine (C)) with (5,5) single-walled carbon nanotube (SWNT) calculated using first-principle Hartre–Fock method (HF) together with classical force field. The binding energy without including the solvation effects of water decreases in the order G > A > T > C . The inclusion of solvation energy changes the order of binding preference to be G > T > A > C . Using isothermal titration (micro) calorimetry experiments, we also show the relative binding affinity to be T > A > C , in agreement with our calculations.