As the fundamental biomolecular building blocks, amino acids are excellent simple models for understanding the interactions of biomaterials with surfaces and interfaces in biomedical applications. In this work, we combine experiments and theoretical calculations to study the behavior of two amino acids, histidine and tryptophan, on graphene oxide (GO). By <i>ab initio</i> density functional theory (DFT) calculations and reactive molecular dynamics (RxMD) simulations, we calculate the amino acid interactions with the pristine graphene (G), the graphene functionalized by one amine group (G-NH<sub>2</sub>) or one carboxyl group (G-COOH), and the realistic atomistic GO models we recently developed. The calculations results show that histidine and tryptophan demonstrate a dissociative adsorption on oxygen-containing functional groups of GO. The dynamic properties of amino acids on the non-reactive graphene surfaces, and the dissociation mechanisms on GO surfaces are also discussed. The dissociation modifies the surface chemistry of GO and improves GO’s biocompatibility for future biomedical applications. The theoretical calculation results are supported by observations from gas chromatography and mass spectrometry, thermal analysis, X-ray diffraction and potentiometric titration measurements.

Interactions between amino acid and graphene oxide: Experiments and theoretical calculations

249th National Meeting (2015)

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