Department Of Physics

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Author: search.filters.author.Gajjar, P.N.

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    Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies
    (Royal Society of Chemistry, 2021-02-02T00:00:00) Patel, Shivkumar; Srivastav, Amit Kumar; Gupta, Sanjeev K.; Kumar, Umesh; Mahapatra, S.K.; Gajjar, P.N.; Banerjee, I.
    We investigate the binding interactions of synthesized multi-walled carbon nanotubes (MWCNTs) with SARS-CoV-2 virus. Two essential components of the SARS-CoV-2 structurei.e(spike receptor-binding domain complexed with its receptor ACE2) were used for computational studies. MWCNTs of different morphologies (zigzag, armchair and chiral) were synthesized through a thermal chemical vapour deposition process as a function of pyrolysis temperature. A direct correlation between radius to volume ratio of the synthesized MWCNTs and the binding energies for all three (zigzag, armchair and chiral) conformations were observed in our computational studies. Our result suggests that MWCNTs interact with the active sites of the main protease along with the host angiotensin-converting enzyme2 (ACE2) receptors. Furthermore, it is also observed that MWCNTs have significant binding affinities towards SARS-CoV-2. However, the highest free binding energy of ?87.09 kcal mol?1with were shown by the armchair MWCNTs with SARS-CoV-2 through the simulated molecular dynamic trajectories, which could alter the SARS-CoV-2 structure with higher accuracy. The radial distribution function also confirms the density variation as a function of distance from a reference particle of MWCNTs for the study of interparticle interactions of the MWCNT and SARS-CoV-2. Due to these interesting attributes, such MWCNTs could find potential application in personal protective equipment (PPE) and diagnostic kits. � The Royal Society of Chemistry 2021.
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    Synthesis of exfoliated multilayer graphene and its putative interactions with SARS-CoV-2 virus investigated through computational studies
    (Taylor and Francis Ltd., 2020-09-11T00:00:00) Raval, Bhargav; Srivastav, Amit Kumar; Gupta, Sanjeev K.; Kumar, Umesh; Mahapatra, S.K.; Gajjar, P.N.; Banerjee, I.
    Our work investigates the interaction of synthesized graphene with the SARS-CoV-2 virus using molecular docking and molecular dynamics (MD) simulation method. The layer dependent inhibitory effect of graphene nanosheets on spike receptor-binding domain of 6LZG, complexed with host receptor i.e. angiotensin-converting enzyme 2 (ACE2) of SARS-CoV-2 was investigated through computational study. Graphene sample was synthesized using mechanical exfoliation with shear stress and its mechanism of inhibition towards the SARS-CoV-2 virus was explored by molecular docking and molecular dynamics (MD) simulation method. The thermodynamics study for the free binding energy of graphene towards the SARS-CoV-2 virus was analyzed. The binding energy of graphene towards the virus increased with an increasing number of layers. It shows the highest affinity of ?17.5 Kcal/mol in molecular docking while ?Gbinding is in the order of ?28.01 � 0.04 5 Kcal/mol for the seven-layers structure. The increase in carbon layers is associated with an increasing number of edge sp3 �type carbon, providing greater curvature, further increase the surface reactivity responsible for high binding efficiency. The MD simulation data reveals the high inhibition efficiency of the synthesized graphene towards SARS-CoV-2 virus which would help to design future in-vitro studies. The graphene system could find potential applications in personal protective equipment and diagnostic kits. Communicated by Ramaswamy H. Sarma. � 2020 Informa UK Limited, trading as Taylor & Francis Group.
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    Si and Ge based metallic core/shell nanowires for nano-electronic device applications
    (Nature Publishing Group, 2018) Bhuyan, Prabal Dev; Kumar, Ashok; Sonvane, Yogesh; Gajjar, P.N.; Magri, Rita; Gupta, Sanjeev K.
    One dimensional heterostructure nanowires (NWs) have attracted a large attention due to the possibility of easily tuning their energy gap, a useful property for application to next generation electronic devices. In this work, we propose new core/shell NW systems where Ge and Si shells are built around very thin As and Sb cores. The modification in the electronic properties arises due to the induced compressive strain experienced by the metal core region which is attributed to the lattice-mismatch with the shell region. As/Ge and As/Si nanowires undergo a semiconducting-to-metal transition on increasing the diameter of the shell. The current-voltage (I-V) characteristics of the nanowires show a negative differential conductance (NDC) effect for small diameters that could lead to their application in atomic scale device(s) for fast switching. In addition, an ohmic behavior and upto 300% increment of the current value is achieved on just doubling the shell region. The resistivity of nanowires decreases with the increase in diameter. These characteristics make these NWs suitable candidates for application as electron connectors in nanoelectronic devices.