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Molecular effects of encapsulation of glucose oxidase dimer by graphene

Ghoshdastider, Umesh and Wu, Rongliang and Trzaskowski, Bartosz and Mlynarczyk, Krzysztof and Miszta, Przemyslaw and Gurusaran, Manickam and Viswanathan, Sowmya and Renugopalakrishnan, Venkatesan and Filipek, Slawomir (2015) Molecular effects of encapsulation of glucose oxidase dimer by graphene. In: RSC ADVANCES, 5 (18). pp. 13570-13578.

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Official URL: http://dx.doi.org/ 10.1039/c4ra16852f

Abstract

Knowing the nature of the enzyme-graphene interface is critical for a design of graphene-based biosensors. Extensive contacts between graphene and enzyme could be obtained by employing a suitable encapsulation which does not impede its enzymatic reaction. We have performed molecular dynamics simulations to obtain an insight on many forms of contact between glucose oxidase dimer and the single-layer graphene nano-sheets. The unconnected graphene sheets tended to form a flat stack regardless of their initial positions around the enzyme, whereas the same graphene sheets linked together formed a flower-like shape engendering different forms of wrapping of the enzyme. During the encapsulation no core hydrophobic residues of the enzyme were exposed. Since the polar and charged amino acids populated the enzyme's surface we also estimated, using DFT calculations, the interaction energies of individual polar and charged amino acid residues with graphene. It was found that the negatively charged residues can bind to graphene unexpectedly strongly; however, the main effect of encapsulation comes from the overlap of adjacent edges of graphene sheets.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Department/Centre: Division of Interdisciplinary Research > Supercomputer Education & Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 23 Mar 2015 10:07
Last Modified: 23 Mar 2015 10:07
URI: http://eprints.iisc.ac.in/id/eprint/51096

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