Premium
Effect of Graphene Oxidation Rate on Adsorption of Poly‐Thymine Single Stranded DNA
Author(s) -
Kim Ho Shin,
Farmer Barry L.,
Yingling Yaroslava G.
Publication year - 2017
Publication title -
advanced materials interfaces
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.671
H-Index - 65
ISSN - 2196-7350
DOI - 10.1002/admi.201601168
Subject(s) - graphene , oxide , materials science , van der waals force , stacking , adsorption , physisorption , thymine , hydrogen bond , aqueous solution , oxygen , molecular dynamics , chemical engineering , chemical physics , nanotechnology , molecule , computational chemistry , chemistry , dna , organic chemistry , biochemistry , engineering , metallurgy
In order to understand how oxidation rate of graphene surfaces affects single‐stranded poly‐thymine, poly(T) 20 , structure during physisorption, all‐atom molecular dynamics simulations are performed. In aqueous solutions, poly(T) 20 is a complex structure with stacked and coiled regions. However, on the graphene surfaces, there are three different regimes for the adsorption process, which heavily depends on the surface oxidation: (1) on pristine graphene or graphene oxide (GO) with low oxygen coverage (GO 5%) the stacked poly(T) 20 structure becomes unfolded due to formation of strong π–π interactions with the surface, (2) on graphene oxide with moderate oxygen coverage (GO 10%–25%) the structure of poly(T) 20 is well preserved because of the balance between van der Waals and electrostatic interactions, and (3) on graphene oxide with high oxygen content (GO 30%–60%) stacked poly(T) 20 structure is locally disrupted due to formation of strong hydrogen bonds with the surface. Moreover, surface roughness due to the presence of oxygen groups plays a pivotal role in structural retention of poly(T) 20 by preventing its nucleobases from forming π–π stacking interactions with the surface.