Analysis of a tripartite entanglement distribution switch

Queueing Systems - We study a quantum switch that distributes tripartite entangled states to sets of users. The entanglement switching process requires two steps: First, each user attempts to...     

In Silico Design and SAR Study of Dibenzyl Trisulfide Analogues for Improved CYP1A1 Inhibition

Dibenzyl trisulfide (DTS) is a natural compound with potential cancer-preventive properties occurring in Petiveria alliacea L., an ethnomedicinal plant native to the Americas. Previous studies revealed its inhibitory activity toward cytochrome P450 (CYP)1 enzymes, key in the activation of environmental pollutants. Accordingly, the aim of this study was to design novel DTS analogues, aimed at improving not only inhibitory activity, but also specificity toward CYP1A1. This was achieved by targeting interactions with CYP1A1 residues of identified importance. Three-dimensional structures for the novel analogues were subjected to molecular docking with several CYP isoforms, before being ranked in terms of binding affinity to CYP1A1. With three hydrogen bond donors, two hydrogen bond acceptors, a molecular mass of 361 Da, and a log P of 3.72, the most promising DTS analogue obeys Lipinski's rule of five. Following synthesis and in vitro validation of its CYP1A1-inhibitory properties, this compound may be useful in future cancer-preventive approaches.     

Cyclodextrin complexation improves aqueous solubility of the antiepileptic drug,rufinamide: solution and solid state characterization of compound-cyclodextrin binary systems

Rufinamide (RUF) was characterized in terms of cyclodextrin (CD) complexation in order to improve its aqueous solubility. Binary systems of RUF with three CDs—β-cyclodextrin (β-CD), randomly methylated-β-cyclodextrin (RAMEB) and sulfobutylether-β-cyclodextrin (SBE-β-CD)—were characterized with a wide variety of analytical techniques. Liquid state characterization was carried out by complementary techniques such as nuclear magnetic resonance spectroscopy (NMR), capillary electrophoresis (CE), mass spectrometry (MS) and phase solubility studies. The latter revealed that the stability of the complexes decreased in the order of RAMEB?>?β-CD?>?SBE-β-CD. A_L-type diagrams were obtained in all cases, characteristic of 1:1 stoichiometry, with a maximum of over 15-fold increase in RUF solubility, when complexed with RAMEB. NMR Job plot and MS studies confirmed phase solubility results, regarding the binding stoichiometry. ¹H NMR and 2D ROESY investigations revealed the inclusion of the triazole moiety of RUF, confirmed by molecular modeling. Solid state complexation in 1:1 molar ratio was carried out by kneading method and investigated by differential scanning calorimetry (DSC) and infrared spectroscopy (IR). Comparative dissolution studies indicated an over two-fold improvement in dissolution efficacy of the kneaded products, when compared to the pure drug. Results of the present study might pave the way for a drug formulation with improved bioavailability.     

Binding,Release and Functionalization of Intact Pnictogen Tetrahedra Coordinated to Dicopper Complexes

The bridging MeCN ligand in the dicopper(I) complexes [(DPFN)Cu₂(μ,η¹ : η¹-MeCN)][X]₂ (X=weakly coordinating anion, NTf₂ ( 1 a ), FAl[OC₆F₁₀(C₆F₅)]₃ ( 1 b ), Al[OC(CF₃)₃]₄ ( 1 c )) was replaced by white phosphorus (P₄) or yellow arsenic (As₄) to yield [(DPFN)Cu₂(μ,η² : η²-E₄)][X]₂ (E=P ( 2 a – c ), As ( 3 a – c )). The molecular structures in the solid state reveal novel coordination modes for E₄ tetrahedra bonded to coinage metal ions. Experimental data and quantum chemical computations provide information concerning perturbations to the bonding in coordinated E₄ tetrahedra. Reactions with N-heterocyclic carbenes (NHCs) led to replacement of the E₄ tetrahedra with release of P₄ or As₄ and formation of [(DPFN)Cu₂(μ,η¹ : η¹-^MeNHC)][X]₂ ( 4 a,b ) or to an opening of one E−E bond leading to an unusual E₄ butterfly structural motif in [(DPFN)Cu₂(μ,η¹ : η¹-E₄^DippNHC)][X]₂ (E=P ( 5 a,b ), E=As ( 6 )). With a cyclic alkyl amino carbene (^EtCAAC), cleavage of two As−As bonds was observed to give two isomers of [(DPFN)Cu₂(μ,η² : η²-As₄^EtCAAC)][X]₂ ( 7 a,b ) with an unusual As₄-triangle+1 unit.     

Assessing and predicting changes in vegetation cover associated with military land use activities using field monitoring data at Fort Hood, Texas

We assessed short-term impacts of changes in military training load on vegetative cover at Fort Hood, TX. From 1989 to 1995, permanent field transects were monitored for vegetative cover and land use disturbance using standard army monitoring methods [Land Condition Trend Analysis (LCTA)]. Land use intensity (training load) was quantified and used to develop a model to predict future vegetation cover values. We found that standard Army monitoring methods detected changes in installation resources associated with changes in training load. Increased training loads were associated with increased measures of disturbance, decreased ground cover, and decreased aerial vegetative cover. We found that the spatial pattern of disturbance and vegetation cover remained relatively constant over the study period despite large variations in overall training load. Our model used the consistency in spatial cover patterns over time and the strong relationship between training load and vegetation cover to predict the impact of future training loads on vegetation.     

Effects of OH concentration and temperature on NO emission characteristics of turbulent non-premixed CH4/NH3/air flames in a two-stage gas turbine like combustor at high pressure

This study examined the effects of OH concentration and temperature on the NO emission characteristics of turbulent, non-premixed methane (CH₄)/ammonia (NH₃)/air swirl flames in two-stage combustors at high pressure. Emission data were obtained using large-eddy simulations with a finite-rate chemistry method from model flames based on the energy fraction of NH₃ (E_NH3) in CH₄/NH₃ mixtures. Although NO emissions at the combustor exit were found to be significantly higher than those generated by CH₄/air and NH₃/air flames under both lean and stoichiometric primary zone conditions, these emissions could be lowered to approximately 300 ppm by employing far-rich equivalence ratios (?) of 1.3 to 1.4 in the primary zone. This effect was possibly due to the lower OH concentrations under far-rich conditions. An analysis of local flame characteristics using a newly developed mixture fraction equation for CH₄/NH₃/air flames indicated that the local temperature and NO and OH concentration distributions with local ? were qualitatively similar to those in NH₃/air flames. That is, the maximum local NO and OH concentrations appeared at local ? of 0.9, although the maximum temperature was observed at local ? of 1.0. Both the temperature and OH concentration were found to gradually decrease with the partial replacement of CH₄ with NH₃. Consequently, NO emissions from CH₄/NH₃ flames were maximized at E_NH3 in the range of 20% to 30%, after which the emissions decreased. Above 2100 K, the NO emissions from CH₄/NH₃ flames increased exponentially with temperature, which was not observed in NH₃/air flames because of the lower flame temperatures in the latter. But, the maximum NO concentration in CH₄/NH₃ flames was occurred at a temperature slightly below the maximum temperature, just as in NH₃/air flames. The apparent exponential increase in NO emissions from CH₄/NH₃ flames is attributed to a similar trend in the OH concentration at high temperatures.     

High iso Aldehyde Selectivity in the Hydroformylation of Short‐Chain Alkenes

The hydroformylation of propene to give predominantly iso‐butanal has been achieved; class‐leading selectivity is possible even at higher temperatures that deliver fast conversion. Racemic rhodium complexes of bidentate phospholane phosphites derived from tropos‐biphenols and unusual solvent systems are the key to the selectivity observed.     

Structure characterizations and protein resistance of chitosan membranes selectively crosslinked by poly(ethylene glycol) dimethacrylate

Chitosan (CS) is a fragile material with a high modulus of elasticity. Improving its flexibility as well as membrane permeability are the key aspects that need to be addressed for using CS as a biomaterial. Poly(ethylene glycol) (PEG) has several unique properties such as protein resistance, low toxicity, immunogenicity, and good solubility in both water and organic solvents. In this study, a vinyl compound was grafted to the C-6 position of CS by protection-grafting-deprotection. The vinyl CS was then crosslinked with PEG dimethacrylate (PEGDMA) selectively at its C-6 position to form CS-g-PEG copolymer membranes. Analyses from spectra of Fourier-transform infrared and nuclear magnetic resonance confirmed the chemical structure of the crosslinking CS-g-PEG copolymer membranes. Thermal and mechanical properties of the prepared CS-g-PEG membranes were measured and well-correlated to their structures. The incorporation of PEGDMA into the CS increased the material’s flexibility and thermal resistance. Finally, the CS-g-PEG membranes were found to have good protein resistance and blood compatibility; therefore, it has potential application as the biomedical material especially for hemodialysis.