Interaction of Nucleobases and Aromatic Amino Acids with Graphene Oxide and Graphene Flakes

Vovusha, Hakkim; Sanyal, Suparna; Sanyal, Biplab

doi:10.1021/jz401929h

Cited by 179 publications

(144 citation statements)

References 41 publications

Supporting

Mentioning

131

Contrasting

Unclassified

Order By: Relevance

“…As mentioned in the previous reports [17], the edges of BNNT (6,6) is saturated by hydrogen atoms. In order to keep consistent with the previous convention [18][19][20], polymeric nitrogen chain N 8 encapsulated inside BNNT(6,6) is named as N 8 @BNNT(6,6).…”

Section: Methodssupporting

confidence: 54%

Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

Feng¹

2016

Proceedings of the 2015 2nd International Conference on Machinery, Materials Engineering, Chemical Engineering and Biotechnolog

View full text Add to dashboard Cite

Abstract.A new nanoscale hybrid material, where a nitrogen chain N 8 is encapsulated inside a boron nitride nanotube, is studied by density Functional theory (DFT). The structure, NBO charges, binding energy and electronic property are calculated at the B3LYP-D3/6-31G(d) level of theory. It is found that the N 8 chain could be stable in the boron nitride nanotube confinement. This work could provide a new sight into synthesizing the nitrogen-based high-energy density materials.

show abstract

Section: Methodssupporting

confidence: 54%

Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

Feng¹

2016

Proceedings of the 2015 2nd International Conference on Machinery, Materials Engineering, Chemical Engineering and Biotechnolog

View full text Add to dashboard Cite

show abstract

“…[1][2][3][4][5][6][7][8] . A comprehensive analysis of the properties of these systems could be very useful for designing highly biocompatible materials and specific biosensors [9][10][11][12][13][14] .…”

Section: Introductionmentioning

confidence: 99%

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers

Fornaro

Biczysko

Monti

et al. 2014

Phys. Chem. Chem. Phys.

113

View full text Add to dashboard Cite

Computational spectroscopy techniques have become in the last years effective means to analyze and assign infrared (IR) spectra for molecular systems of increasing dimensions and in different environments. However, transition from compilations of harmonic data to full anharmonic simulations of spectra is still under way. The most promising results for large systems have been obtained, in our opinion, by perturbative vibrational approaches based on potential energy surfaces computed by hybrid (especially B3LYP) density functionals and medium size (e.g. SNSD) basis sets. In this framework, we are actively developing a comprehensive and robust computational protocol aimed to a quantitative reproduction of the spectra of nucleic acid bases complexes and their adsorption on solid supports (organic/inorganic). In this contribution we report the essential results of the first step devoted to isolated monomers and dimers. It is well known that in order to model the vibrational spectra of weakly bound molecular complexes dispersion interactions should be taken into proper account. In this work, we have chosen two popular and inexpensive approaches to model dispersion interaction, namely the semi-empirical dispersion correction (D3) and pseudopotential based (DCP) methodologies both in conjunction with the B3LYP functional. These have been used for simulating fully anharmonic IR spectra of nucleobases and their dimers through generalized second order vibrational perturbation theory (GVPT2). We have studied, in particular, isolated adenine, hypoxanthine, uracil, thymine and cytosine, the hydrogen-bonded and stacked adenine and uracil dimers, and the stacked adenine-naphthalene heterodimer. Anharmonic frequencies are compared with standard B3LYP results and experimental findings, while the computed interaction energies and structures of complexes are compared to the best available theoretical estimates.

show abstract

“…The π -electron cloud is uniformly delocalized in graphene while it is centered near N atoms in BN. Such differences facilitate the investigation of different orientations in π−π stacking, and iii) while graphene and BN are hydrophobic, GO is hydrophilic and has been proposed to exhibit possible hydrogen bonding with biomolecules leading to interactions distinct from graphene and BN 28 . Our results show that tyrosine and tryptophan strongly interact with 2D materials unlike phenylalanine.…”

mentioning

confidence: 99%

Biomolecular Interactions and Biological Responses of Emerging Two-Dimensional Materials and Aromatic Amino Acid Complexes

Mallineni¹,

Shannahan

Raghavendra³

et al. 2016

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

The present work experimentally investigates the interaction of aromatic amino acids viz., tyrosine, tryptophan, and phenylalnine with novel two-dimensional (2D) materials including graphene, graphene oxide (GO), and boron nitride (BN).Photoluminescence, micro-Raman spectroscopy, and cyclic voltammetry were employed to investigate the nature of interactions and possible charge transfer between 2D materials and amino acids. Graphene and GO were found to interact strongly with aromatic amino acids through π−π stacking, charge transfer, and H-bonding. Particularly, it was observed that both physi and chemisorption are prominent in the interactions of GO/graphene with phenylalanine and tryptophan while tyrosine exhibited strong chemisorption on graphene and GO. In contrast, BN exhibited little or no interactions, which could be attributed to localized π-electron clouds around N atoms in BN lattice. Lastly, the adsorption of amino acids on 2D materials was observed to considerably change their biological response in terms of reactive oxygen species generation. More importantly, these changes in the biological response followed the same trends observed in the physi and chemisorption measurements.

show abstract

Interaction of Nucleobases and Aromatic Amino Acids with Graphene Oxide and Graphene Flakes

Cited by 179 publications

References 41 publications

Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers

Biomolecular Interactions and Biological Responses of Emerging Two-Dimensional Materials and Aromatic Amino Acid Complexes

Contact Info

Product

Resources

About