Theoretical study of the adsorption of histidine amino acid on graphene

S. J. RODRÍGUEZ; L. MAKINISTIAN; E.A. ALBANESI

San Nicolás

Congreso; XX Congreso Argentino de Bioingeniería; 2015

Sociedad Argentina de Bioingeniería

Previous studies have demonstrated how the interactions between biomolecules and graphene play a crucial role in the characterization and functionalization of biosensors. In this paper we present a theoretical study of the adsorption of histidine on graphene using density functional theory (DFT). In order to evaluate the relevance of including the arboxyl (-COOH)and amino (-NH2) groups in the calculations, we considered i) the histidine complete (i.e., with its carboxyl and its amino groups Included), and ii) the histidine?s imidazole ring alone. We calculated the density of states for the two systems before and after adsorption. Furthermore, we compared the results of three approximations of the exchange and correlation interactions: local density (LDA), the generalized gradients by Perdew, Burke and Ernzerhof (GGA-PBE), andone including van der Waals forces (DFT-D2). We found that the adsorption energy calculated by DFT-D2 is higher than the other two: Eads-DFT-D2 greater than Eads-LDA greater than Eads-GGA. We report the existence of charge transfer from graphene to the molecule when the adsorption occurs; this charge transfer turns up to be greater for the complete histidine than for the imidazole ring alone. Our results revealed that including the carboxyl and amino groups generates a shift in the states of imidazole ring towards EF.