Molecular modelling is an appreciated tool that brings valuable data on physical and chemical characteristics of materials eliminates the necessity conducting any experiment. This method allows to calculate performance energetic molecules be synthesized. In work, detonation parameters organic compounds Pentaerythritol tetranitrate(PETN), Butanetriol trinitrate (BTTN), Trimetylolethane (TMETN) D...

First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...

In response to the in vivo environment, the Salmonella enterica serovar Typhimurium lipopolysaccharide (LPS) is modified. These modifications are controlled in part by the two-component regulatory system PmrA-PmrB, with the addition of 4-aminoarabinose (Ara4N) to the lipid A and phosphoethanolamine (pEtN) to the lipid A and core. Here we demonstrate that the PmrA-regulated STM4118 (cptA) gene i...

Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force field were determined from gas-phase quantum chemistry calculations for alkyl nitrate oligomers an...

The chemical initiation of detonation in shock of highly unstable Si-PETN is explored through analysis of the intermolecular collisions that occur behind the shockwave front using first principles reactive molecular dynamics. The collisions are studied in terms of velocity, orientations, and reaction pathways. Threshold velocities indicate the most sensitive orientations, while bond dissociatio...

Campylobacter jejuni is the leading cause of acute bacterial diarrhea worldwide and is implicated in development of Guillain-Barré syndrome. Two major surface features, the outer membrane lipooligosaccharide and flagella, are highly variable and are often targets for modification. Presumably, these modifications provide a competitive advantage to the bacterium. In this work, we identify a gene ...

Background Cleanup of areas contaminated by explosives is a public health concern. Some explosives can be carcinogenic in humans. Pentaerythritol Tetranitrate (PETN), a powerful explosive with very low water solubility, can be easily transported to ground waters. Objective This study was conducted to determine the removal efficiencies of PETN from soil by bioremediation, and obtain kinetic pa...

Pentaerythritol tetranitrate (PETN) treatment reduces progression of atherosclerosis and endothelial dysfunction and decreases oxidation of low-density lipoprotein (LDL) in rabbits. These effects are associated with decreased vascular superoxide production, but the underlying molecular mechanisms remain unknown. Previous studies demonstrated that endogenous nitric oxide could regulate the expre...

We studied the effect of a single oral dose of 40 mg of pentaerythritol tetranitrate (PETN) on the exercise capacity of ten patients with angina pectoris. The study design was a randomized double-blind crossover comparing the effects of 40 mg of oral PETN with placebo on exercise tolerance. Patients were exercised to moderate angina pectoris before and 2 1/2 and 4 1/2 hours after receiving the ...

With the first ever synthesis of monoazidopentaerythritol trinitrate, a comparative study properties all azidonitrate derivatives from pentaerythritol tetranitrate (PETN) to tetraazidopentaerythritol (TAPE) was possible. The azides were prepared by halogen azide exchange and remaining alcohols then converted into organic nitrate esters using acetyl nitrate. resulting compounds (PETN), mononitra...