DFT Study of Alanine Interactions with Carbon Nanotubes

The interactions of biomolecules with nanomaterials play crucial role to design new material in wide range of applications for practical use. The physical adsorption mechanism of Alanine (Ala) molecules on surface of pristine semiconducting, zigzag single walled carbon nanotubes (8,0) (SWNTs) were quantum chemically computed by applying density functional theory (DFT). Thermodynamical extracted data indicates favorable binding of L-alanine-SWNT complex system. It depends on orientation of L-alanine molecules i.e., the weak binding is observed. We calculated various parameters including adsorption energy, HOMO-LUMO gap and density of states (DOS) on surface of SWNT (8,0), which absorb the amino acids L-alanine with release of energy owing to its CH 3 , -COOH and -NH 2 functional groups. There are no bonded interactions between Ala-SWNT (8,0) biomolecular complex system. Our results are useful for targeted drug delivery of L-Alanine in biomedical applications, besides to this, the biosensors[1] can be used to check concentration level of alanine in patients to avoid delay in treatment as well.