An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water

Abstract

Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

Silk Fibroin–Substrate Interactions at Heterogeneous Nanocomposite Interfaces

“…The simulations of interactions between silk and surfaces were employed for 60 ns using AMBER 12 package with ff12SB force field for silk structure and GAFF force field for the graphene‐based surfaces . Also, the force field parameters for SiO 2 and partial charges for all surfaces were taken from the literature . In all three cases, the system was carefully minimized and equilibrated with the 11 stage protocol used in the previous studies for the protein and other biomolecules .…”

Carbonaceous materials as catalyst supports for the enantioselective hydrogenation of (E)-α-phenylcinnamic acid: Effect of the support acidity

“…Protonated amine groups adsorbed onto the GO support appear to incorporate themselves between the negatively charged carboxylate functional groups remaining on the reduced graphene surface after chemical reduction and the positively protonated amine groups via attractive electrostatic interactions. This binding mode has been supported by both theoretical calculations [51] and experimental data [52]. The effects of the support polarity and the abundance of acidic sites present on the Pd/GO catalyst suggest that the low ee values measured from the Pd/GO catalyst were associated with oxygen-containing groups present on the catalyst surface.…”

Bio-interfactants as double-sided tapes for graphene oxide

“…Amino acids affinity scales for interaction with quartz and GO have already been established. 74,75 Arginine, lysine and histidine are the amino acid residues that display the strongest adsorption forces, both for GO and quartz. It was found that both biointerfactants have around 10% of their solvent-accessible surface area covered with these residues.…”