Wettability of solid DNA nucleobases using density functional theory

In the present work, we have applied density functional theory to calculate the wettability properties of solid DNA nucleobases and their pairs with water. We have modeled the solid surfaces of the nucleobases thymine, adenine and their pairs using crystallographic information data. Wettability properties such as contact angle, cohesion energy, adhesion energy and the spreading coefficient have been calculated., Furthermore, we have implemented various types of exchange correlation-based density functionals B3LYP, M06, PW91 and PBE0 to test the sensitivity of wettability parameters. The values of the contact angle show the hydrophobicity nature of the surfaces for both the solid nucleobases as well as their pair. We have also studied the effect of dispersion correction on the wettability parameters using the density functionals B97D and B97D3. This computation study provides insight to the self-assembly of DNA strands in the body fluid.