1 research outputs found
Density Functional Theory Study of the Interaction of Arginine-Glycine-Aspartic Acid with Graphene, Defective Graphene, and Graphene Oxide
This
study investigated the interaction between carbon nanostructures,
including pristine graphene, defective graphene with monovacancy,
graphene oxide (GO), and tripeptide arginine-glycine-aspartic acid
(RGD), by density functional theory. The results from the adsorption
energy analysis show that the strongest adsorption is observed when
RGD is parallel to graphene surfaces, in which graphene interacts
with all three functional groups of RGD, including NH<sub>3</sub><sup>+</sup>, COO<sup>–</sup>, and guanidine. The interaction of
NH<sub>3</sub><sup>+</sup>···π was stronger than
that of guanidine–NH<sub>2</sub>···π and
COO<sup>–</sup>···π. The vacancy improves
the ability of graphene to attract RGD because of active dangling
C atoms. GO has a stronger interaction with RGD than the pristine
and defective graphene because of O-containing groups. The comparison
of the GO model with the OH, epoxy, and mixed OH/epoxy groups reveals
that various O-containing groups have distinguishing binding abilities
with RGD. Water molecules strengthen the interactions between graphene
and RGD, whereas they weaken the interaction between GO and RGD. The
results provide useful guidance in designing optimal carbon nanomaterial
surfaces with specific characteristics that could satisfy the demand
for diverse applications of carbon nanomaterials in biomedical fields