Molecular Dynamics Simulation of the Adsorption of Histidine on Graphene
The possibility of utilizing graphene as a biosensor has received a considerable attention in recent years. Here, we present results on the molecular dynamics of the adsorption of the aminoacid histidine on graphene, based on ab initio calculations within a pseudopotentials approach. Taking into consideration the amine and carboxylic groups of the aminoacid (not only the imidazole ring), we calculate the adsorption energy and final mean distance to the graphene sheet, along with the slight deformation of the graphene. Furthermore, we provide with a detailed discussion on two ways of calculating (and presenting) the adsorption curve (interaction energy vs. mean distance), depending on how relaxation of atomic positions is included in the calculations.
Keywordsgraphene-based biosensors hisidine aminoacid Density Functional Theory
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