Adsorption behavior of cytosine and guanine nucleobases on graphyne nanosheets: A DFT study

Madhumitha, S.; Nagarajan, V.; Chandiramouli, R.

doi:10.1016/j.comptc.2019.112514

Cited by 30 publications

(10 citation statements)

References 73 publications

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“…With the increasing reactivity observed from the quantum reactivity descriptors, an increase in the adsorbent-adsorbate distance due to the protonation ensured the ability of GpNS to deliver 5-FU and quercetin to the target cancerous cell. GpNS was also investigated as a sensor to sense the cytosine and guanine nucleobases [ 265 ]. GpNS adsorbed the cytosine and guanine with an adsorption energy of −14.69 and −14.27 kcal/mol with a significant amount of 34.03% and 53.47% reduction in the H-L energy gap, respectively.…”

Section: Carbon-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

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Section: Carbon-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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“…The Bader charge transfer (Q) furnishes us a pathway to realize the charge transfer that occurs between the base component (SiNS) and the target vapors (halomethanes) and their associated direction of charge traversal [63][64][65][66][67][68][69]. The estimated measure of Q for complex M1, M2, M3, and M4 are 0.206 e, 0.146 e, 0.061 e, and 0.145 e, respectively.…”

Section: Surface Assimilating Features Of the Halomethanes On Silicane Nanosheetmentioning

confidence: 99%

Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception

Bhuvaneswari

Nagarajan

Chandiramouli

2020

J Inorg Organomet Polym

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Silicane nanosheet (SiNS-hydrogenated version of silicene nanosheet) is employed as a base component in the current study to determine the presence of the halomethanes like fluoromethane, chloromethane, bromomethane, and iodomethane in the environment. The feasibility of the base component to sustain the physical modifications (upon the adsorption of the target vapors) is examined with the help of formation energy. In order to validate our suggestion of utilizing SiNS as a base component to detect halomethanes, electronic characteristics namely the band structure, electron density and projected density of states spectrum and surface assimilating features like the average energy gap variation, surface assimilation energy and Bader charge transfer are computed for pristine and halomethane adsorbed SiNS. The indispensable parameters estimated are compared, and the validity of our suggestion is confirmed in the current report.

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“…[38] Polypyrrole, with its simple structure and stable performance, is a kind of the most widely studied conductive polymers. Graphyne is better than graphene in terms of conductive and [19,24,[30][31][32][33][34]). electronic properties.…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite

Luo

Yin

Jiang

et al. 2022

Macro Theory & Simulations

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Graphyne is a new carbon material with excellent electrical conductivity. It is a research hotspot that using graphyne as polymer filler to enhance the thermal conductivity of composite materials. In this study, the structure, electronic properties, and thermal conductivity of graphyne (GY), polypyrrole (PPy), and graphyne/polypyrrole (GY/PPy) composite materials are studied using density functional theory (DFT), molecular dynamics simulation (MD), and nonequilibrium molecular dynamics simulation (NEMD). It is found that graphyne with approximate aspect ratio has better electronic conductivity. The thermal conductivity of GY/PPy composites with different mass fractions is studied by NEMD. The results show that when 7‐GY‐2 is 20%, the thermal conductivity of GY/PPy composite is about 90% higher than that of pure PPy. In order to further study the interaction of GY/PPy, the electronic properties of the local configuration (GY‐PPy) of the composite are studied. The results show that the strong interaction between graphyne and polypyrrole improves the conductivity of GY‐PPy. This study provides some research ideas and theoretical exploration for improving the electrical conductivity and thermal conductivity of polymer doped with graphyne.

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Adsorption behavior of cytosine and guanine nucleobases on graphyne nanosheets: A DFT study

Cited by 30 publications

References 73 publications

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception

Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite

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