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Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces

Paper ID Volume ID Publish Year Pages File Format Full-Text
9925 653 2010 10 PDF Available
Title
Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces
Abstract

There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules–graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution.

Keywords
Graphene; l-Leucine; Adsorption; Density functional theory; Molecular dynamics
First Page Preview
Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces
Publisher
Database: Elsevier - ScienceDirect
Journal: Biomaterials - Volume 31, Issue 5, February 2010, Pages 1007–1016
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering