Abstract：
:The feasibility of electron transport conduction through a guanine base of DNA was investigated and then compared with another component of DNA, i.e., cytosine. A mathematical approach based on the jellium model using non-equilibrium Green's function combined with semi empirical extended Huckel theory was applied using the Atomistik Tool Kit. This was further used to measure significant transport parameters such as current, conductance, transmission spectra and the HOMO-LUMO gap of the suggested molecular system. An important revelation from our research work is that the cytosine-based molecular device exhibits metallic behavior with current ranging up to 70 μA, and hence establishes itself as a good conductor. On the other hand, the guanine-based device is comparatively less conductive, exhibiting current in the order of 3 μA. Another interesting observation about the guanine-based device is the visibility of a prominent negative differential resistance effect during the positive bias and a tunneling effect during negative bias. The uniform charge transfer through the cytosine device confirms its application as a molecular wire. The observations on the guanine-based device give better insights into its application as a memory device for nano-scale devices.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Vohra R,Sawhney RSdoi
10.1007/s00894-018-3856-8subject
Has Abstractpub_date
2018-11-01 00:00:00pages
330issue
11eissn
1610-2940issn
0948-5023pii
10.1007/s00894-018-3856-8journal_volume
24pub_type
杂志文章abstract：:Natural hIFNγ is a glycoprotein with two N-glycosylation sites in each monomer chain, which are independently and differentially glycosylated. Although glycosylation is not necessary for the activity of the cytokine, it was proposed that it protects the cytokine from proteolytic degradation and thus extends its circul...
journal_title：Journal of molecular modeling
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