Abstract
In this study, the electronic properties of DNA and RNA nanowires are investigated by means of band structure and density of states using the framework of the tight-binding model and the Green’s function formalism. Two different manners are considered for performing calculations: with zero and nonzero on-site energies. In each manner, the infinite DNA double-strand has been modeled by three different models: a fishbone model and two different double-strand models, and a half ladder model has been used for modeling the infinite RNA strand. Inside each system, the size of the unit cells is increased step by step for a more accurate simulation of an actual DNA and RNA nanowire. The results reveal that in both manners, increasing the number of sites inside the unit cells of all models reduces the influence of randomness on the electronic properties. In addition, the individual consideration of the sugar-phosphate backbone in the models has created the intra- and inter-bandgaps in both the band structure diagrams and the density of states curves. To investigate the effect of damage on the electronic properties of the studied systems, it has been assumed that 2 and 8 defects occur in each system. It has been observed that increasing the number of bases along the unit cell of the models suppresses the influence of damage on the electronic properties of DNA and RNA molecules. It was also found that for nonzero on-site energies, the effect of damage becomes more pronounced. Also, by the appearance of defects in the models, the localized sharp peaks occur in the DOS curves. Overall, the introduced method in this paper can be applied to study the electronic structure of damaged DNA and RNA nanowires.
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This manuscript has associated data in a data repository. [Authors’ comment: The data supporting this study are available from the corresponding author upon reasonable request.]
References
J.D. Watson, F.H.C. Crick, Molecular structure of nucleic acids: a structure for deoxyribose nucleic acid. Nature 171(4356), 737–738 (1953)
R. Langridge, P.J. Gomatos, The structure of RNA: reovirus RNA and transfer RNA have similar three-dimensional structures, which differ from DNA. Science 141(3582), 694–698 (1963)
S. Naito, A. Ishihama, Function and structure of RNA polymerase from vesicular stomatitis virus. J. Biol. Chem. 251(14), 4307–4314 (1976)
D.N. Lee, R. Landick, Structure of RNA and DNA chains in paused transcription complexes containing Escherichia coli RNA polymerase. J. Mol. Biol. 228(3), 759–777 (1992)
R.E. Haurwitz, M. Jinek, B. Wiedenheft, K. Zhou, J.A. Doudna, Sequence-and structure-specific RNA processing by a CRISPR endonuclease. Science 329(5997), 1355–1358 (2010)
S. Ram Kumar Pandian, C.-J. Yuan, C.-C. Lin, W.-H. Wang, C.-C. Chang, DNA-based nanowires and nanodevices. Adv. Phys. X 2(1), 22–34 (2017)
R. Chhabra, J. Sharma, Y. Liu, S. Rinker, H. Yan, DNA self-assembly for nanomedicine. Adv. Drug Deliv. Rev. 62(6), 617–625 (2010)
J. Sharma, R. Chhabra, A. Cheng, J. Brownell, Y. Liu, H. Yan, Control of self-assembly of DNA tubules through integration of gold nanoparticles. Science 323(5910), 112–116 (2009)
N. Stephanopoulos, J.H. Ortony, S.I. Stupp, Self-assembly for the synthesis of functional biomaterials. Acta Mater. 61(3), 912–930 (2013)
M. Peyrard, Melting the double helix. Nat. Phys. 2(1), 13–14 (2006)
N.C. Seeman, H.F. Sleiman, DNA nanotechnology. Nat. Rev. Mater. 3(1), 1–23 (2017)
K. Mizoguchi, H. Sakamoto, DNA Engineering: Properties and Applications (CRC Press, Boca Raton, 2016)
D.A. LaVan, D.M. Lynn, R. Langer, Moving smaller in drug discovery and delivery. Nat. Rev. Drug Discov. 1(1), 77–84 (2002)
V.C. Diculescu, A.-M. Chiorcea-Paquim, A.M. Oliveira-Brett, Applications of a DNA-electrochemical biosensor. TrAC Trends Anal. Chem. 79, 23–36 (2016)
J. Wang, Electrochemical biosensors: towards point-of-care cancer diagnostics. Biosens. Bioelectron. 21(10), 1887–1892 (2006)
S. Rahong, T. Yasui, T. Yanagida, K. Nagashima, M. Kanai, A. Klamchuen, G. Meng, Y. He, F. Zhuge, N. Kaji et al., Ultrafast and wide range analysis of DNA molecules using rigid network structure of solid nanowires. Sci. Rep. 4(1), 1–8 (2014)
T. Yasui, S. Rahong, K. Motoyama, T. Yanagida, W. Qiong, N. Kaji, M. Kanai, K. Doi, K. Nagashima, M. Tokeshi et al., DNA manipulation and separation in sublithographic-scale nanowire array. ACS Nano 7(4), 3029–3035 (2013)
V.M. Arole, S.V. Munde, Fabrication of nanomaterials by top-down and bottom-up approaches-an overview. J. Mater. Sci 1, 89–93 (2014)
A. Biswas, I.S. Bayer, A.S. Biris, T. Wang, E. Dervishi, F. Faupel, Advances in top-down and bottom-up surface nanofabrication: techniques, applications and future prospects. Adv. Colloid Interface Sci. 170(1–2), 2–27 (2012)
K. Tapio, J. Leppiniemi, B. Shen, V.P. Hytonen, W. Fritzsche, J.J. Toppari, Toward single electron nanoelectronics using self-assembled DNA structure. Nano Lett. 16(11), 6780–6786 (2016)
C.J. Murphy, M.R. Arkin, Y. Jenkins, N.D. Ghatlia, S.H. Bossmann, N.J. Turro, J.K. Barton, Long-range photoinduced electron transfer through a DNA helix. Science 262(5136), 1025–1029 (1993)
S.S. Mallajosyula, S.K. Pati, Toward DNA conductivity: a theoretical perspective. J. Phys. Chem. Lett. 1(12), 1881–1894 (2010)
E. Braun, Y. Eichen, U. Sivan, G. Ben-Yoseph, Dna-templated assembly and electrode attachment of a conducting silver wire. Nature 391(6669), 775–778 (1998)
D. Porath, A. Bezryadin, S. De Vries, C. Dekker, Direct measurement of electrical transport through DNA molecules. Nature 403(6770), 635–638 (2000)
H.-W. Fink, C. Schönenberger, Electrical conduction through DNA molecules. Nature 398(6726), 407–410 (1999)
F. Bogár, A. Bende, J. Ladik, Influence of the sequence on the ab initio band structures of single and double stranded DNA models. Phys. Lett. A 378(30–31), 2157–2162 (2014)
R. Di Felice, A. Calzolari, H. Zhang, Towards metalated DNA-based structures. Nanotechnology 15(9), 1256 (2004)
Q. Cui, M. Elstner, Density functional tight binding: values of semi-empirical methods in an ab initio era. Phys. Chem. Chem. Phys. 16(28), 14368–14377 (2014)
O.R. Davies, J.E. Inglesfield, Embedding method for conductance of DNA. Phys. Rev. B 69(19), 195110 (2004)
G. Cuniberti, L. Craco, D. Porath, C. Dekker, Backbone-induced semiconducting behavior in short DNA wires. Phys. Rev. B 65(24), 241314 (2002)
H. Mousavi, J. Khodadadi, M. Grabowski, Electronic properties of long DNA nanowires in dry and wet conditions. Solid State Commun. 222, 42–48 (2015)
H. Mousavi, M. Grabowski, Nonlinear electron transport across short DNA segment between graphene leads. Solid State Commun. 279, 30–33 (2018)
H. Mousavi, S. Jalilvand, S.S. Sani, J.A.L. Hartman, M. Grabowski, Electronic properties of different configurations of double-strand DNA-like nanowires. Solid State Commun. 319, 113974 (2020)
D. Klotsa, R.A. Römer, M.S. Turner, Electronic transport in DNA. Biophys. J. 89(4), 2187–2198 (2005)
T. Chakraborty, Charge Migration in DNA: Perspectives from Physics, Chemistry, and Biology (Springer, Berlin, 2007)
K. Lambropoulos, C. Simserides, Tight-binding modeling of nucleic acid sequences: interplay between various types of order or disorder and charge transport. Symmetry 11(8), 968 (2019)
R.N. Barnett, C.L. Cleveland, A. Joy, U. Landman, G.B. Schuster, Charge migration in DNA: ion-gated transport. Science 294(5542), 567–571 (2001)
X. Bingqian, P. Zhang, X. Li, N. Tao, Direct conductance measurement of single DNA molecules in aqueous solution. Nano Lett. 4(6), 1105–1108 (2004)
S.S. Mallajosyula, J.C. Lin, D.L. Cox, S.K. Pati, R.R.P. Singh, Sequence dependent electron transport in wet DNA: ab initio and molecular dynamics studies. Phys. Rev. Lett. 101(17), 176805 (2008)
J. Cadet, T. Douki, Formation of UV-induced DNA damage contributing to skin cancer development. Photochem. Photobiol. Sci. 17(12), 1816–1841 (2018)
L. He, G.J. Hannon, Micrornas: small RNAs with a big role in gene regulation. Nat. Rev. Genet. 5(7), 522–531 (2004)
G.A. Calin, C.M. Croce, Microrna signatures in human cancers. Nat. Rev. Cancer 6(11), 857–866 (2006)
J.I.N. Oliveira, E.L. Albuquerque, U.L. Fulco, P.W. Mauriz, R.G. Sarmento, E.W.S. Caetano, V.N. Freire, Conductance of single micrornas chains related to the autism spectrum disorder. EPL (Europhys. Lett.) 107(6), 68006 (2014)
P.M. Flatt, Biochemistry-Defining Life at the Molecular Level (Western Oregon University, Monmouth, 2019)
C. Debouck, P.N. Goodfellow, DNA microarrays in drug discovery and development. Nat. Genet. 21(1), 48–50 (1999)
S.-M. Yoo, J.-H. Choi, S.-Y. Lee, N.-C. Yoo, Applications of DNA microarray in disease diagnostics. J. Microbiol. Biotechnol. 19(7), 635–646 (2009)
K.G. Petrosyan, C.-K. Hu, Fluctuation effects in gene regulation by micrornas and correlations between gene and pseudogene mRNAs in the control of cancer. J. Stat. Mech. Theory Exp. 2015(7), P07019 (2015)
H. Mousavi, M. Mirzaei, S. Jalilvand, S.S. Sani, Vibrational properties of DNA in different models. Mech. Adv. Mater. Struct. (2021). https://doi.org/10.1080/15376494.2021.1916134
H. Mousavi, M. Mirzaei, S. Jalilvand, Mechanical response of double-stranded DNA to dynamic excitation. J. Vib. Control (2021). https://doi.org/10.1177/10775463211045803
A.J. Baeumner, R.N. Cohen, V. Miksic, J. Min, RNA biosensor for the rapid detection of viable Escherichia coli in drinking water. Biosens. Bioelectron. 18(4), 405–413 (2003)
W. Vercoutere, M. Akeson, Biosensors for DNA sequence detection. Curr. Opin. Chem. Biol. 6(6), 816–822 (2002)
M. Santhanam, I. Algov, L. Alfonta, DNA/RNA electrochemical biosensing devices a future replacement of PCR methods for a fast epidemic containment. Sensors 20(16), 4648 (2020)
S.A. Wells, C.-T. Shih, R.A. Römer, Modelling charge transport in DNA using transfer matrices with diagonal terms. Int. J. Mod. Phys. B 23, 4138–4149 (2009)
E. Kaxiras, Atomic and Electronic Structure of Solids (Cambridge University Press, Cambridge, 2003)
G. Grosso, G.P. Parravicini, Solid State Physics (Academic Press, Cambridge, 2013)
H. Bruus, K. Flensberg, Many-Body Quantum Theory in Condensed Matter Physics: An Introduction (OUP Oxford, Oxford, 2004)
H. Mousavi, S. Jalilvand, J. Khodadadi, M. Yousefvand, Tight-binding description of semiconductive conjugated polymers. Comput. Theor. Chem. 1199, 113190 (2021)
I.V. Bondarev, H. Mousavi, V.M. Shalaev, Transdimensional epsilon-near-zero modes in planar plasmonic nanostructures. Phys. Rev. Res. 2(1), 013070 (2020)
H. Mousavi, J. Khodadadi, Flake electrical conductivity of few-layer graphene. Sci. World J. 1, 1 (2014). https://doi.org/10.1155/2014/581478
S. Jalilvand, H. Mousavi, Multi-band tight-binding model of mos2 monolayer. J. Electron. Mater. 49(6), 3599–3608 (2020)
S.S. Sani, H. Mousavi, M. Asshabi, S. Jalilvand, Electronic properties of graphyne and graphdiyne in tight-binding model. ECS J. Solid State Sci. Technol. 9(3), 031003 (2020)
H. Mousavi, S. Jalilvand, Electrical and thermal conductivities of few-layer armchair graphene nanoribbons. Eur. Phys. J. B 92(1), 1–11 (2019)
H. Mousavi, J. Khodadadi, J.M. Kurdestany, Z. Yarmohammadi, Electrical and thermal conductivities of the graphene, boron nitride and silicon boron honeycomb monolayers. Phys. Lett. A 380(45), 3823–3827 (2016)
C.J. Páez, P.A. Schulz, N.R. Wilson, R.A. Römer, Robust signatures in the current–voltage characteristics of DNA molecules oriented between two graphene nanoribbon electrodes. New J. Phys. 14(9), 093049 (2012)
E.L. Albuquerque, U.L. Fulco, E.W.S. Caetano, V.N. Freire, Quantum Chemistry Simulation of Biological Molecules (Cambridge University Press, Cambridge, 2021)
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Jalilvand, S., Sepahvand, R. & Mousavi, H. Electronic behavior of randomly dislocated RNA and DNA nanowires: a multi-model approach. Eur. Phys. J. Plus 137, 928 (2022). https://doi.org/10.1140/epjp/s13360-022-03167-8
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DOI: https://doi.org/10.1140/epjp/s13360-022-03167-8