Format

Send to

Choose Destination
J Chem Phys. 2013 Nov 7;139(17):174711. doi: 10.1063/1.4828437.

Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect.

Author information

1
Faculty of Graduate Studies, Biotechnology Research Program, Lakehead University, 955 Oliver Road, Thunder Bay, Ontario, Canada.

Abstract

The use of graphene-based nanomaterials is being explored in the context of various biomedical applications. Here, we performed a molecular dynamics simulation of individual amino acids on graphene utilizing an empirical force field potential (Amber03). The accuracy of our force field method was verified by modeling the adsorption of amino acids on graphene in vacuum. These results are in excellent agreement with those calculated using ab initio methods. Our study shows that graphene exhibits bioactive properties in spite of the fact that the interaction between graphene and amino acids in a water environment is significantly weaker as compared to that in vacuum. Furthermore, the adsorption characteristics of capped and uncapped amino acids are significantly different from each other due to the desolvation effect. Finally, we conclude that when assessing protein-surface interactions based on adsorption of single amino acids, the minimum requirement is to use capped amino acids as they mimic residues as part of a peptide chain.

PMID:
24206326
DOI:
10.1063/1.4828437
[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center