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 …
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) …
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 …
nodes with bulky and rigid substituents. The highly distorted aromatic framework with …
Oxidized nanocarbons-tripeptide supramolecular hydrogels: Shape matters!
Short peptide hydrogels are attractive biomaterials but typically suffer from limited
mechanical properties. Inclusion of other nanomaterials can serve the dual purpose of …
mechanical properties. Inclusion of other nanomaterials can serve the dual purpose of …
CLIFF: A component-based, machine-learned, intermolecular force field
Computation of intermolecular interactions is a challenge in drug discovery because
accurate ab initio techniques are too computationally expensive to be routinely applied to …
accurate ab initio techniques are too computationally expensive to be routinely applied to …
β–Cyclodextrin carbon nanotube-enhanced sensor for ciprofloxacin detection
ABSTRACT A simple and expedite electrochemical methodology was developed for the
determination of ciprofloxacin, based on a glassy carbon (GC) electrode modified by a …
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 …
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 …
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 …
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 …
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 …
pairs of DNA. Nevertheless, it has been established that the mechanism of intercalation of …