[HTML][HTML] Tight-binding modeling of nucleic acid sequences: Interplay between various types of order or disorder and charge transport

K Lambropoulos, C Simserides - Symmetry, 2019 - mdpi.com
This review is devoted to tight-binding (TB) modeling of nucleic acid sequences like DNA
and RNA. It addresses how various types of order (periodic, quasiperiodic, fractal) or …

Charge transport in a double-stranded DNA: Effects of helical symmetry and long-range hopping

S Kundu, C Simserides - Physical Review E, 2024 - APS
Within a tight-binding framework, we examine conformation-dependent charge transport
properties of the DNA double-helix, including helical symmetry and the possibility of multiple …

Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependence

D Herb, M Rossini, J Ankerhold - Physical Review E, 2024 - APS
After photoexcitation of DNA, the excited electron (in the LUMO) and the remaining hole (in
the HOMO) localized on the same DNA base form a bound pair, called the Frenkel exciton …

Predicting the DNA conductance using a deep feedforward neural network model

A Aggarwal, V Vinayak, S Bag… - Journal of Chemical …, 2020 - ACS Publications
Double-stranded DNA (dsDNA) has been established as an efficient medium for charge
migration, bringing it to the forefront of the field of molecular electronics and biological …

Periodic, quasiperiodic, fractal, Kolakoski, and random binary polymers: Energy structure and carrier transport

K Lambropoulos, C Simserides - Physical Review E, 2019 - APS
We study periodic, quasiperiodic (Thue-Morse, Fibonacci, period doubling, Rudin-Shapiro),
fractal (Cantor, generalized Cantor), Kolakoski, and random binary sequences using a tight …

Quantum biology. π–π entanglement signatures in protein-DNA interactions

M D'Acunto - Physical Biology, 2022 - iopscience.iop.org
The biological functions of DNA are carried out by individual proteins that interact with
specific sequences along the DNA in order to prime the molecular processes required by the …

Electronic structure and charge transport properties of atomic carbon wires

K Lambropoulos, C Simserides - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
Atomic carbon wires represent the ultimate one-atom-thick one-dimensional structure. We
use a Tight-binding (TB) approach to determine the electronic structure of polyynic and …

Engineering DNA molecule bridge between metal electrodes for high-performance molecular transistor: an environmental dependent approach

S Fathizadeh, S Behnia, J Ziaei - The Journal of Physical …, 2018 - ACS Publications
Molecule-based transistors have attracted much attention due to their exclusive properties.
Creation of a molecular transistor as well as engineering its structure have become one of …

Effects of structural dynamics on charge carrier transfer in B-DNA: a combined MD and RT-TDDFT study

M Mantela, A Morphis, K Lambropoulos… - The Journal of …, 2021 - ACS Publications
Hole transfer along the axis of duplex DNA has been the focus of physical chemistry
research for decades, with implications in diverse fields, from nanotechnology to cell …

Protein-DNA target search relies on quantum walk

M D'Acunto - Biosystems, 2021 - Elsevier
Protein-DNA interactions play a fundamental role in all life systems. A critical issue of such
interactions is given by the strategy of protein search for specific targets on DNA. The …