Computational chemistry

EG Lewars - Introduction to the theory and applications of molecular …, 2011 - Springer
Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

[HTML][HTML] Enhanced semiempirical QM methods for biomolecular interactions

ND Yilmazer, M Korth - Computational and structural biotechnology journal, 2015 - Elsevier
Recent successes and failures of the application of 'enhanced'semiempirical QM (SQM)
methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) …

Twisted Aromatic Frameworks: Readily Exfoliable and Solution‐Processable Two‐Dimensional Conjugated Microporous Polymers

AB Marco, D Cortizo‐Lacalle… - Angewandte …, 2017 - Wiley Online Library
Twisted two‐dimensional aromatic frameworks have been prepared by overcrowding the
nodes with bulky and rigid substituents. The highly distorted aromatic framework with …

Oxidized nanocarbons-tripeptide supramolecular hydrogels: Shape matters!

D Iglesias, M Melle-Franco, M Kurbasic… - ACS …, 2018 - ACS Publications
Short peptide hydrogels are attractive biomaterials but typically suffer from limited
mechanical properties. Inclusion of other nanomaterials can serve the dual purpose of …

CLIFF: A component-based, machine-learned, intermolecular force field

JB Schriber, DR Nascimento, A Koutsoukas… - The Journal of …, 2021 - pubs.aip.org
Computation of intermolecular interactions is a challenge in drug discovery because
accurate ab initio techniques are too computationally expensive to be routinely applied to …

β–Cyclodextrin carbon nanotube-enhanced sensor for ciprofloxacin detection

JMPJ Garrido, M Melle-Franco… - … Science and Health …, 2017 - Taylor & Francis
ABSTRACT A simple and expedite electrochemical methodology was developed for the
determination of ciprofloxacin, based on a glassy carbon (GC) electrode modified by a …

Influence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: The important role of the sugar and phosphate backbone

Á Sánchez‐González, P Grenut… - Journal of Computational …, 2022 - Wiley Online Library
The influence of hydrogen bonds in model intercalated systems between guanine‐cytosine
and adenine‐thymine DNA base pairs (bps) was analyzed with the popular intercalator 1, 10 …

How the intercalation of phenanthroline affects the structure, energetics, and bond properties of DNA base pairs: theoretical study applied to adenine–thymine and …

A Gil, M Melle-Franco, V Branchadell… - Journal of chemical …, 2015 - ACS Publications
The effects of phenanthroline (phen) intercalation on the structure, energetics, and bonding
of adenine–thymine and guanine–cytosine tetramers (A–T/T–A and G–C/C–G) were studied …

Uthrene, a radically new molecule?

M Melle-Franco - Chemical Communications, 2015 - pubs.rsc.org
Uthrene, a radically new molecule? - Chemical Communications (RSC Publishing) DOI:10.1039/C5CC01276G
Royal Society of Chemistry View PDF VersionPrevious ArticleNext Article Check for updates …

From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline …

Á Sánchez-González, TG Castro… - Physical Chemistry …, 2021 - pubs.rsc.org
Several antitumor drugs base their cytotoxicity on their capacity to intercalate between base
pairs of DNA. Nevertheless, it has been established that the mechanism of intercalation of …