Structural requirement of C11b chirality of tetrabenazine analogs as VMAT2 imaging ligands: synthesis and in vivo evaluation

We studied on the structural requirement of C11b chirality of tetrabenazine (TBZ) analogs as vesicular monoamine transporter 2 (VMAT2) ligands. TBZ analogs (2, 6a, 6b) and ¹⁸F-radiolabeled [¹⁸F]6a and [¹⁸F]6b with eliminated C11b chirality were synthesized and characterized. Competition studies demonstrated that 2, 6a and 6b displayed much lower in vivo VMAT2 bindings than TBZ. MicroPET imaging studies of [¹⁸F]6a and [¹⁸F]6b showed negligible accumulation in VMAT2-enriched regions as compared with the known VMAT2 ligand ¹⁸F-FP-(+)-DTBZ. These results suggest that C11b chirality of TBZ analogs is essential for in vivo VMAT2 binding bioactivity.     

Detection efficiency calculations using Geant4 for a broad-energy germanium gamma spectrometer

In assistance of radionuclide measurements at Canada’s Comprehensive Nuclear-Test-Ban Treaty (CTBT) laboratory, a Geant4 Monte Carlo application has been developed in simulating a broad-energy germanium detector and calculating detection efficiencies. The detector model was optimized in a reliable and non-biased manner through simultaneous tuning on gap distance and detector dimension, and was validated over various realistic measurement scenarios. All work is based on a series of experiments which covers the typical energy range of gamma radiation in environmental analysis, and considers the variety of the CTBT sample type, dimension and distance-to-detector. In all cases, the predicted efficiencies are consistent with the empirical ones within 5%, with a typical deviation of 3% in majority.     

On the geometric–arithmetic index by decompositions-CMMSE

The concept of geometric–arithmetic index was introduced in the chemical graph theory recently, but it has shown to be useful. There are many papers studying different kinds of indices (as Wiener, hyper–Wiener, detour, hyper–detour, Szeged, edge–Szeged, PI, vertex–PI and eccentric connectivity indices) under particular cases of decompositions. The main aim of this paper is to show that the computation of the geometric-arithmetic index of a graph G is essentially reduced to the computation of the geometric-arithmetic indices of the so-called primary subgraphs obtained by a general decomposition of G. Furthermore, using these results, we obtain formulas for the geometric-arithmetic indices of bridge graphs and other classes of graphs, like bouquet of graphs and circle graphs. These results are applied to the computation of the geometric-arithmetic index of Spiro chain of hexagons, polyphenylenes and polyethene.     

Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with molecular dynamics simulation

A statistical mechanical model that treats hydrocarbon self-assembled monolayer (SAM) chains as rigid rods is examined to interrogate the mechanisms involved in monolayer ordering. The statistical mechanical predictions are compared to fully atomistic molecular dynamics simulations of SAMs with different packing densities. The monolayer chain order is examined as a function of surface coverage, chain-surface interactions, and chain–chain interactions. Reasonable interaction potentials are deduced from ab initio electronic structure calculations of small model systems. It is found that the chain-surface interaction is the most important parameter in formation of flat-lying monolayer phases, while formation of standing phase monolayers is driven most importantly by increased density of molecules at the surface. A brief discussion of the utility and validity of the rigid rod treatment is given in light of the molecular dynamics results.     

New two stages high order symmetric six-step method with vanished phase–lag and its first,second and third derivatives for the numerical solution of the Schrödinger equation

In the present paper, we obtain and analyze, for the first time in the literature, a new two-stages high order symmetric six-step method. The specific characteristics of the new proposed method are the highest possible algebraic order, the elimination of the phase–lag and its first, second and third derivatives. Additionally, for the new method we give the analysis of the method (both error and stability and interval of periodicity analysis) and the comparison of the effectiveness of the new developed method with the effectiveness of well known methods and very recently produced methods in the literature. The comparison is based on the numerical solution of the Schrödinger equation. The theoretical achievements and the numerical results show the effectiveness of the new developed method in comparison with other well known or recently developed numerical methods.     

POSS-modified PEG adhesives for wound closure

PEG-related adhesives are limited in clinical use because they are easy to swell and cannot support the cell growth.In this study,we produced a series of POSS-modified PEG adhesives with high adhesive strength.Introduction of inorganic hydrophobic POSS units decreased the swelling of the adhesives and enhanced cell adhesion and growth.The in vitro cytotoxicity and in vivo inflammatory response experiments clearly demonstrated that the adhesives were nontoxic and possessed excellent biocompatibility.Compared with the sutured wounds,the adhesive-treated wounds showed an accelerated healing process in wounded skin model of the Bama miniature pig,demonstrating that the POSS-modified PEG adhesive is a promising candidate for wound closure.     

Fiber-reinforced three-dimensional graphene aerogels for electrically conductive epoxy composites with enhanced mechanical properties

To enhance the mechanical properties of three-dimensional graphene aerogels with aramid fibers,graphene/organic fiber aerogels are prepared by chemical reduction of graphene oxide in the presence of organic fibers of poly(p-phenylene terephthalamide)(PPTA) and followed by freeze-drying. Thermal annealing of the composite aerogels at 1300 ° C is adopted not only to restore the conductivity of the reduced graphene oxide component but also to convert the insulating PPTA organic fibers to conductive carbon fibers by the carbonization. The resultant graphene/carbon fiber aerogels(GCFAs) exhibit high electrical conductivities and enhanced compressive properties, which are highly efficient in improving both mechanical and electrical performances of epoxy composites. Compared to those of neat epoxy, the compressive modulus, compressive strength and energy absorption of the electrically conductive GCFA/epoxy composite are significantly increased by 60%, 59% and 131%, respectively.     

An efficient and computational effective method for second order problems

An efficient and computational effective algorithm is introduced, for the first time in the literature, in the present paper. The main properties of the scheme are: (1) the algorithm is a two-step scheme, (2) the algorithm is symmetric one, (3) it is a hight algebraic order scheme (i.e of eight algebraic order), (4) it is a three-stages algorithm, (5) the first layer of the new method is based on an approximation to the point \(x_{n-1}\), (6) the scheme has vanished phase-lag and its first, second and third derivatives, (7) the new proposed algorithm has an interval of periodicity equal to \(\left( 0, 9.8 \right) \). For the present new scheme we study: (1) its construction, (2) its error analysis (3) its stability analysis. Finally, the investigation of the effectiveness of the new algorithm leads to its application to systems of differential equations arising from the Schrödinger equation.     

Experimental Study on Purification of Diesel Particulate Matter by Non-thermal Plasma Technology

In order to investigate the effects of non-thermal plasma (NTP) on diesel particulate matter (PM), an engine test bench was built up. An engine exhaust particle sizer (EEPS) was introduced to analyze the emission concentration and size distribution of PM and a thermo-gravimetric analyzer was used to analyze the effects of NTP on the composition of the particulate matter in the exhaust gas. The results show that the size distribution interval of the particle mass concentration falls behind that of the quantity concentration under various loads. When the diesel engine operating speed is 2400 rpm and the load is 25%, after NTP, the proportions of the nucleation mode particles and the accumulative mode particles exhibit a small fluctuation while the proportion of ultrafine particles decreases by 10% due to their large quantity concentration. Under the dual effect of DPF and NTP, the particle quantity concentration decreases by 98%. In order to investigate the effect of NTP on the composition of the PM, a thermo-gravimetric analysis of the particles obtained before and after NTP was carried out. The results show that the proportion of volatile matter falls by 16.05% and solid carbon accounts for an increase of 7.29%. NTP has the ability to improve reduction activity of particles and make particles easier to be oxidized at a lower temperature.     

A Practical System for High-Throughput Screening of Mutants of <Emphasis Type="Italic">Bacillus fastidiosus</Emphasis> Uricase

For high-throughput screening (HTS) of Bacillus fastidiosus uricase mutants, a practical system was proposed. By error-prone PCR with final 1.5 mM MnCl₂, two focused libraries of mutants for A1-V158 and V150-D212 were generated separately. After induced expression of individual clones in 48-well microplates, Escherichia coli cells (BL21) were lyzed by 1.0 M Tris-HCl at pH 9.0 in 96-well microplates at 25 °C for 7.5 ~ 10.5 h; uricase reaction was continuously monitored with 0.15 mM uric acid in 96-well plates by absorbance at 298 nm to estimate V _m/K _m by kinetic analysis of reaction curve for comparison. V _m/K _m was resistant to initial uric acid levels with an upper limit 3-fold over that of initial rates. By receiver-operator-characteristic analysis of the recognition of the one of higher activity in uricase pair whose specific activity ratio was 1.8 or 3.3, the area-under-the-curve was comparable to that with cell lysates prepared by sonication treatment. A cutoff for the maximum Youden index was thus developed to recognize positive mutants of 1-fold higher activity. Indeed, mutant L171I/Y182F/Y187F/A193S of higher activity but lower thermostability at pH 7.4 and mutant V144A of higher activity and consistent thermostability were discovered. Therefore, the proposed system was practical for HTS of uricase mutants.