Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 11, 2019
Previous Article Next Article

Adsorption of amino acids on graphene: assessment of current force fields

Author affiliations

Abstract

We compare the free energies of adsorption (ΔAads) and the structural preferences of amino acids on graphene obtained using the non-polarizable force fields—Amberff99SB-ILDN/TIP3P, CHARMM36/modified-TIP3P, OPLS-AA/M/TIP3P, and Amber03w/TIP4P/2005. The amino acid–graphene interactions are favorable irrespective of the force field. While the magnitudes of ΔAads differ between the force fields, the relative free energy of adsorption across amino acids is similar for the studied force fields. ΔAads positively correlates with amino acid–graphene and negatively correlates with graphene–water interaction energies. Using a combination of principal component analysis and density-based clustering technique, we grouped the structures observed in the graphene adsorbed state. The resulting population of clusters, and the conformation in each cluster indicate that the structures of the amino acid in the graphene adsorbed state vary across force fields. The differences in the conformations of amino acids are more severe in the graphene adsorbed state compared to the bulk state for all the force fields. Our findings suggest that the force fields studied will give qualitatively consistent relative strength of adsorption across proteins but different structural preferences in the graphene adsorbed state.

Graphical abstract: Adsorption of amino acids on graphene: assessment of current force fields

Back to tab navigation

Supplementary files

Article information


Submitted
28 Dec 2018
Accepted
07 Feb 2019
First published
11 Feb 2019

Soft Matter, 2019,15, 2359-2372
Article type
Paper
Author version available

Adsorption of amino acids on graphene: assessment of current force fields

S. Dasetty, J. K. Barrows and S. Sarupria, Soft Matter, 2019, 15, 2359
DOI: 10.1039/C8SM02621A

Social activity

Search articles by author

Spotlight

Advertisements