DFT Study of Alanine Interactions with Carbon Nanotubes

Abstract

The biomolecule interactions with nanomaterials play crucial role for designing new material in wide range of practical applications. The physical adsorption mechanism of Alanine (Ala) molecules on surface of single walled carbon nanotubes (8,0) (SWNTs) were quantum chemically computed by applying DFT method. Thermodynamical extracted data indicates the complex of L-alanine-SWNT (8,0) favours binging mechanism. 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. The amino acids L-alanine is responsible to release energy owing to its CH3, -COOH and -NH2 functional groups. There are no bonded interactions between Ala-SWNT (8,0) biomolecular complex system. Our results are useful in biomedical applications specifically for targeted drug delivery of L-Alanine, besides to this, the biosensors[1] can be used to check concentration level of alanine in patients to avoid delay in treatment as well.