Molecular dynamics simulation of the adsorption of Histidine on graphene

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

IFMBE Proc. Springer Series

Springer

Lugar: Berlin; Año: 2015; p. 1007 - 1010

The possibility of utilizing graphene as a biosensorhas received a considerable attention in recent years. Here, wepresent results on the molecular dynamics of the adsorption ofthe aminoacid histidine on graphene, based on ab initio calculationswithin a pseudopotentials approach. Taking into considerationthe amine and carboxylic groups of the aminoacid (notonly the imidazole ring), we calculate the adsorption energy andfinal mean distance to the graphene sheet, along with the slightdeformation of the graphene. Furthermore, we provide with adetailed discussion on two ways of calculating (and presenting)the adsorption curve (interaction energy vs. mean distance), dependingon how relaxation of atomic positions is included in thecalculations.DOI: 10.1007/978-3-319-13117-7_37