TOPOLOGICAL EFFECTS OF CHARGE TRANSFER IN TELOMERE G-QUADRUPLEX: MECHANISM ON TELOMERASE ACTIVATION AND INHIBITION

We explore the charge transfer in the telomere G-Quadruplex (TG4) DNA theoretically by the nonequilibrium Green's function method, and reveal the topological effect of the charge transport in TG4 DNA. The consecutive TG4 (CTG4) is semiconducting with 0.2 ~ 0.3 eV energy gap. Charges transfer favorably in the CTG4, but are trapped in the nonconsecutive TG4 (NCTG4). The global conductance is inversely proportional to the local conductance for NCTG4. The topological structure transition from NCTG4 to CTG4 induces abruptly ~ 3nA charge current, which provide a microscopic clue to understand the telomerase activated or inhibited by TG4. Our findings reveal the fundamental property of charge transfer in TG4 and its relationship with the topological structure of TG4.

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THEORETICAL INVESTIGATIONS OF THE CHARGE TRANSFER PROPERTIES IN OLIGOTHIOPHENE DERIVATIVES

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612500411 ◽

2012 ◽

Vol 11 (03) ◽

pp. 631-640 ◽

Cited By ~ 5

Author(s):

AHMAD IRFAN ◽

ABDULLAH G. AL-SEHEMI ◽

ABDULLAH M. ASIRI

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Transport Properties ◽

Chain Length ◽

Energy Gap ◽

Reorganization Energy ◽

Theoretical Investigations ◽

Reorganization Energies ◽

Transfer Properties

The structures of 5,5′-bis(naphth-2-yl)- 2,2′-bithiophene (NaT2), 5,5″-bis(naphth-2-yl)-2,2′:5′,2′-terthiophene (NaT3), 5,5‴-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴-tetrathiophene (NaT4), 5,5″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″-quinquethiophene (NaT5) and 5,5′″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″:5″″,2′″″-sexithiophene (NaT6) have been optimized at PBE1PBE/6-31G* level of theory. By increasing the chain length (thiophene units) energy gap decreases. The hole reorganization energy also decreases from NaT2–NaT6 . We have observed that mobility of NaT5 and NaT6 can be enhanced by minimizing the polarization and relaxation. The end-capped naphthyl groups have been rotated from 0°–60° in the case study of NaT2 , it was found that hole reorganization energy increases with the increment in angle. Furthermore the charge transport properties of 5,5′-bis(thionaphth-2-yl)-2,2′-bithiophene (TNT2), 5,5″-bis(thionaphth-2-yl)-2,2′:5′,2″-terthiophene (TNT3), and 5,5‴-bis(thionaphth-2-yl)-2,2′:5′,2″:5″,2‴-quaterthiophene (TNT4) have been investigated at the same level of theory. It has been studied that cis isomers have higher hole reorganization energies as compared to trans ones thus these isomers would diminish the mobility.

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Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

Materials Horizons ◽

10.1039/d1mh01767e ◽

2022 ◽

Author(s):

Hui Jiang ◽

Jun Ye ◽

Peng Hu ◽

Shengli Zhu ◽

Yanqin Liang ◽

...

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Electronic Properties ◽

Single Crystals ◽

Organic Semiconductors ◽

Crystal Engineering ◽

Molecular Crystal ◽

Growth Direction ◽

Weak Charge ◽

Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

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Investigation on Relationship between Charge Transfer Position and Dielectric Definition of Average Energy Gap in Eu3+-Doped Compounds

The Journal of Physical Chemistry C ◽

10.1021/jp067125w ◽

2007 ◽

Vol 111 (7) ◽

pp. 3205-3210 ◽

Cited By ~ 40

Author(s):

Ling Li ◽

Shihong Zhou ◽

Siyuan Zhang

Keyword(s):

Charge Transfer ◽

Energy Gap ◽

Average Energy ◽

Definition Of

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Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Chemical Science ◽

10.1039/c6sc04547b ◽

2017 ◽

Vol 8 (4) ◽

pp. 2597-2609 ◽

Cited By ~ 10

Author(s):

Kenley M. Pelzer ◽

Álvaro Vázquez-Mayagoitia ◽

Laura E. Ratcliff ◽

Sergei Tretiak ◽

Raymond A. Bair ◽

...

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Charge Transfer ◽

Charge Transport ◽

Ab Initio ◽

Organic Semiconductors ◽

Multiscale Approach ◽

Classical Approach ◽

Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

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A theoretical study on a series of polycyclic conjugated hydrocarbons—dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity

Journal of Materials Chemistry C ◽

10.1039/c9tc01660k ◽

2019 ◽

Vol 7 (22) ◽

pp. 6721-6727

Author(s):

Hang Yin ◽

Daoyuan Zheng ◽

Yan Qiao ◽

Xiaofang Chen

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Theoretical Study ◽

Energy Gap ◽

Conjugated Hydrocarbons ◽

Polycyclic Conjugated Hydrocarbons

A multi-dimensional relationship founded on the targeted [N] number, the energy gap (Eg) and the aromatic degree was constructed for predicting cyclobutadienoid-containing dinaphthobenzo[1,2:4,5]dicyclobutadienes (DNBDCs) with better charge transport properties.

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The role of charge transfer at reduced graphene oxide/organic semiconductor interface on the charge transport properties

Organic Electronics ◽

10.1016/j.orgel.2019.105499 ◽

2020 ◽

Vol 77 ◽

pp. 105499 ◽

Cited By ~ 2

Author(s):

Srinivasa Rao Pathipati ◽

Egon Pavlica ◽

Emanuele Treossi ◽

Vincenzo Palermo ◽

Gvido Bratina

Keyword(s):

Graphene Oxide ◽

Charge Transfer ◽

Charge Transport ◽

Transport Properties ◽

Reduced Graphene Oxide ◽

Organic Semiconductor ◽

Semiconductor Interface ◽

Reduced Graphene

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Photo-induced intramolecular charge transfer and internal conversion in molecules with a small energy gap between S1 and S2. Dynamics and structure

Journal of Photochemistry and Photobiology A Chemistry ◽

10.1016/s1010-6030(96)04601-1 ◽

1997 ◽

Vol 105 (2-3) ◽

pp. 373-383 ◽

Cited By ~ 120

Author(s):

K.A. Zachariasse ◽

M. Grobys ◽

Th. von der Haar ◽

A. Hebecker ◽

Yu.V. Il'ichev ◽

...

Keyword(s):

Charge Transfer ◽

Internal Conversion ◽

Energy Gap ◽

Intramolecular Charge Transfer ◽

Small Energy

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Charge transport properties of co-evaporated organic–inorganic thin film charge transfer complexes: effects of intermolecular interactions

Journal of Materials Chemistry C ◽

10.1039/d0tc04278a ◽

2020 ◽

Vol 8 (47) ◽

pp. 16725-16729

Author(s):

Dong Shen ◽

Yan Wu ◽

Ming-Fai Lo ◽

Chun-Sing Lee

Keyword(s):

Thin Film ◽

Charge Transfer ◽

Charge Transport ◽

Transport Properties ◽

Intermolecular Interactions ◽

Charge Transfer Complexes

Charge transport properties of the organic–inorganic MoO3 : 6T CTC thin film can be dramatically tuned via rubbing. The effects of intermolecular interactions on these changes are studied in detail.

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Effects of A Magnetic Field on the Transport and Noise Properties of a Graphene Ribbon with Antidots

Nanomaterials ◽

10.3390/nano10112098 ◽

2020 ◽

Vol 10 (11) ◽

pp. 2098

Author(s):

Paolo Marconcini ◽

Massimo Macucci

Keyword(s):

Magnetic Field ◽

Numerical Simulation ◽

Charge Transport ◽

Shot Noise ◽

Energy Gap ◽

Mass Term ◽

Edge States ◽

Graphene Ribbon ◽

The Magnetic Field ◽

Armchair Graphene

We perform a numerical simulation of the effects of an orthogonal magnetic field on charge transport and shot noise in an armchair graphene ribbon with a lattice of antidots. This study relies on our envelope-function based code, in which the presence of antidots is simulated through a nonzero mass term and the magnetic field is introduced with a proper choice of gauge for the vector potential. We observe that by increasing the magnetic field, the energy gap present with no magnetic field progressively disappears, together with features related to commensurability and quantum effects. In particular, we focus on the behavior for high values of the magnetic field: we notice that when it is sufficiently large, the effect of the antidots vanishes and shot noise disappears, as a consequence of the formation of edge states crawling along the boundaries of the structure without experiencing any interaction with the antidots.

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