Understanding DNA under oxidative stress and sensitization: The role of molecular modeling

E Dumont, A Monari - Frontiers in chemistry, 2015 - frontiersin.org
DNA is constantly exposed to damaging threats coming from oxidative stress, ie, from the
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …

Structural Insights into the Antiparallel G-Quadruplex in the Presence of K+ and Mg2+ Ions

SD Bali, M Ahsan… - The Journal of Physical …, 2023 - ACS Publications
G-Quadruplex (GQ) is a secondary structural unit of DNA, formed at the telomere region of
the chromosome with a high guanine content. It is reported that the GQs can hinder many …

Toward the Ultimate Limit of Analyte Detection, in Graphene-Based Field-Effect Transistors

AW Lee, Y Dong, S Natani, DK Ban, PR Bandaru - Nano Letters, 2024 - ACS Publications
The ultimate sensitivity of field-effect-transistor (FET)-based devices for ionic species
detection is of great interest, given that such devices are capable of monitoring single …

Molecular balances based on aliphatic CH− π and lone-pair− π interactions

A Nijamudheen, D Jose, A Shine… - The Journal of Physical …, 2012 - ACS Publications
CH··· π and lone-pair··· π interactions are estimated for a series of conformationally dynamic
bicyclic N-aryliimides. On the basis of their strengths and mutual synergy/competition, the …

Exploring non-covalent interactions in guanine-and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach

YP Yurenko, J Novotný, V Sklenář… - Physical Chemistry …, 2014 - pubs.rsc.org
The study aimed to cast light on the structure and internal energetics of guanine-and
xanthine-based model DNA quadruplexes and the physico-chemical nature of the non …

Diffusion and birefringence of bioactive dyes in a supramolecular guanosine hydrogel

RN Das, YP Kumar, S Pagoti, AJ Patil… - Chemistry–A European …, 2012 - Wiley Online Library
Transparent self‐standing supramolecular hydrogels were readily prepared by the
potassium‐ion‐mediated self‐organization of guanosine and 8‐bromoguanosine whilst the …

Computational design of concomitant type-I and type-II porphyrin sensitized solar cells

SM Pratik, A Datta - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
Structures and electronic properties of porphyrins with various Donor (D)–Acceptor (A)
functionalization adsorbed on TiO2 (anatase) nanoparticles are studied using DFT …

What sustains the unnatural base pairs (UBPs) with no hydrogen bonds

S Jahiruddin, A Datta - The Journal of Physical Chemistry B, 2015 - ACS Publications
The recent report of a hydrophobic unnatural base pair (UBP), d5SICS-dNaM, which
replicated in DNA PCR and also sustained and synthesized a plasmid inside E. coli genome …

Effect of external electric field on H‐bonding and π‐stacking interactions in guanine aggregates

AK Jissy, A Datta - ChemPhysChem, 2012 - Wiley Online Library
The structure and electronic properties of guanine oligomers and π stacks of guanine
quartets (G‐quartets) with circulene are investigated under an external field through first …

Mechanistic study for the facile oxidation of trimethoprim on a manganese porphyrin incorporated glassy carbon electrode

L Rajith, AK Jissy, KG Kumar… - The Journal of Physical …, 2011 - ACS Publications
The electrocatalysis of [5, 10, 15, 20-tetrakis (4-methoxyphenyl) porphyrinato] Mn (III)
chloride (TMOPPMn (III) Cl) toward the oxidation of trimethoprim was investigated by …