The performance of ONIOM(DFT:MM) methods on the structural description of molecules where intramolecular non-covalent interactions play a critical role is examined systematically and compared with that of full DFT methods, both with and without explicit dispersion corrections. The more detailed study is carried out on dithienobicyclo-[4.4.1]-undeca-3,8-diene-11-one ethylene glycol ketal molecul...

A mild and efficient method for the synthesis of optically active α-hydroxy acids through chemoselective oxidation of monosubstituted ethylene glycols using the TEMPO-NaOCl reagent system is described. It is evident from our studies that the solvent, pH and reaction temperature are very crucial for the success of this oxidation. The versatility of this method has been demonstrated with a variet...

Graphene nanopores are potential successors to biological and silicon-based nanopores. For sensing applications, it is however crucial to understand and block the strong nonspecific hydrophobic interactions between DNA and graphene. Here we demonstrate a novel scheme to prevent DNA-graphene interactions, based on a tailored self-assembled monolayer. For bare graphene, we encounter a paradox: wh...

AIMS The aim of this study was to determine the relative antimicrobial effectiveness of these endodontic medicaments and various vehicles using an agar well diffusion assay. MATERIALS AND METHODS Double Antibiotic Paste(DAP), modified DAP, 2% Chlorhexidine gluconate and their combination with four vehicles namely Polyethylene glycol 400 (PEG), Propylene glycol (PG), combinations of PG with PE...

In recent years, the National Toxicology Program (NTP) has selected numerous glycol ethers for testing in routine laboratory mammals to ascertain the magnitude of their ability to injure the conceptus. From the lists available of ongoing and projected NTP test chemicals, a series of glycol ethers was selected for examination in vitro in the hydra assay. Also tested were additional chemicals of ...

abstract in order to study the effect of using somaclonal variation on production of resistant lines to water deficit conditions on carrot (daucus carota l.), an experiment was carried out in department of biotechnology of all russian research institute of vegetable crops (raas) in 2008-2009. coated seeds of four carrot cultivars which are cultivated in iran including, monarch, nantes improved,...

Exoglucanase/cellobiohydrolase (EC 3.2.1.176) hydrolyzes a β-1,4-glycosidic bond from the reducing end of cellulose and releases cellobiose as the major product. Three complex crystal structures of the glycosyl hydrolase 48 (GH48) cellobiohydrolase S (ExgS) from Clostridium cellulovorans with cellobiose, cellotetraose and triethylene glycol molecules were solved. The product cellobiose occupies...

For the first time, relative distributions of optical and geometrical isomers in selected propylene glycol acetals are determined. Resolution of the four acetal isomers possible through the reaction of racemic propylene glycol (PG) with selected aldehydes is demonstrated. The four isomers are ascribed to the presence of syn and anti geometrical isomers for each optically active PG acetal enanti...

Single intraperitoneal injections (of 0.5, 1.0, and 2.0 ml per kilogram body weight) of a solution of sodium pentobarbital (50 mg/mI, in propylene glycol, 40 ml/100 ml) elevated rat serum triglyceride values obtained by the semi-automated fluorometric method of Kessler and Lederer. Increases of 267, 619, and 813%, respectively, were noted within 5 mm. Liver triglycerides and other major lipid f...

INTRODUCTION The aim of this study was to evaluate the effect of adding propylene glycol (PG) to mineral trioxide aggregate (MTA) liquid with volume ratio of 20% on the compressive strength (CS) of MTA in two time periods (4 and 21 days) after mixing. METHODS AND MATERIALS Four groups of steel cylinders (n=15) with an internal diameter of 3 and a height of 6 mm were prepared and MTA (groups 1...