Complex formation between a weak flexible polyelectrolyte chain and one positively charged nanoparticle in presence of explicit counterions and salt particles is investigated using Monte Carlo simulations. The influence of parameters such as the nanoparticle surface charge density, salt valency, and solution property such as the pH on the chain protonation/deprotonation process and monomer adso...

quinazolinone derivatives are essential units in a wide range of relevant pharmacophores with a broad spectrum of abilities. due to their wide range of pharmacological and therapeutic activities including anticonvulsant, anti-inflammatory, hypolipidemic, anticancer, and anti-ulcer, the synthesis of quinazolinone moieties as a privileged class of fused heterocyclic compounds, have received much ...

Ciprofloxacin (1-cyclopropyl-6-fluoro-1, 4-dihydro-4-oxo-7-(1- piperazinyl) - 3-quinoline carboxylic acid, cpfH) is a member of synthetic antibacterial agent widely used in clinical practice for the treatment of various gram negative and positive microorganisms. In concurrent use of ciprofloxacin with cations, they may bind together and result to formation complex by chelating. Formation of che...

Nanoparticles are generally considered excellent candidates for targeted drug delivery. However, ion leakage and cytotoxicity induced by nanoparticle permeation is a potential problem in such drug delivery schemes because of the toxic effect of many ions. In this study, we have carried out a series of coarse-grained molecular dynamics simulations to investigate the water penetration, ion transp...