Miracle-dz/UniFAR-FTUs huggingface dataset:
The treatment of osteoporosis with disodium ethane-1-hydroxy-1,1-diphosphonate

Abstract Based on studies in experimental animals, the diphosphonates have been suggested as useful agents in the treatment of osteoporosis. Four patients who had primary osteoporosis (2 men and 2 women) underwent iliac crest bone biopsy and metabolic studies before and 3 months after treatment with the diphosphonate, EHDP (disodium ethane-1-hydroxy-1,1-diphosphonate). Treatment was initiated with a dose of 20 mg. per kilogram body weight in 3 patients and 10 mg. per kilogram in 1 patient. Hyperphosphatemia developed in all 4 patients by 4 weeks but subsided when the dose was decreased. Total serum calcium levels increased in all, and in 3 patients there was hypercalcemia; however, ionized calcium was in the low normal range in 3 of the 4 patients. No other consistent biochemical changes were seen. The bone biopsies showed no consistent or striking changes in bone resorption. Serum parathyroid hormone levels were elevated and bone mass measurements by histologic methods demonstrated a loss of bone. There was a clear increase in unmineralized osteoid tissue, seen both in the thickness and in the surface of bone covered by osteoid. This report suggests that the effect of EHDP in man is to produce morphologic osteomalacia.
PEGylated polyamidoamine dendron-assisted encapsulation of plasmid DNA into in situ forming supramolecular hydrogel

For the first time, PEGylated polyamidoamine dendron was used to condense plasmid DNA (pDNA) into the nanoparticles (polyplexes) and subsequently used to interact with α-cyclodextrin in an aqueous system. The resultant pDNA polyplexes could be encapsulated into the in situ forming supramolecuar hydrogel and exhibit sustained release and gene transfection properties.
An Analytical Soil Thermodynamic Model for the Diurnal Variation of Ground Surface Temperature.

Abstract : An analytical expression is given for time variations of temperature within a model soil slab that is subjected to idealized heating at the supper surface and maintained at constant temperature at the lower surface. Applied at the upper surface, the model temperature may be considered to be the ground surface temperature of the earth. An important feature of this model is that phase-shifted on-linear responses to the forcing are allowed at the upper boundary. The analytical nature of the solution enables us to easily study the relative importance of various physical processes in the model surface energy budget equation. For example, evaporational cooling is found to be an important feedback process under model summer conditions, accounting for a change of about 6K in the daily mean surface temperature; under winter conditions, the change attributable to evaporation is only about 1K. The perturbation method used in our approach to linearize the model upper boundary condition is shown to be applicable to more complicated and more realistic upper boundary conditions.
Conformational analysis and circular dichroism of bilirubin, the yellow pigment of jaundice

Conformational analysis of (4Z, 15Z)-bilirubin-IX(alpha) by molecular mechanics computations reveals a global energy minimum folded conformation. Powerful added stabilization is achieved through intramolecular hydrogen bonding. Theoretical treatment of bilirubin as a molecular exciton predicts an intense bisignate circular dichroism spectrum for the folded conformation: (Delta) (epsilon) is congruent to 270 L (DOT) mole-1 (DOT) cm-1 for the $OM450 nm electronic transition(s). Synthesis of bilirubin analogs with propionic acid groups methylated at the (alpha) or (beta) position introduces an allosteric effect that allows for an optical resolution of the pigments, with enantiomers exhibiting the theoretically predicted circular dichroism.
An environmentally friendly preparation and characterization of waterborne polyurethane hydrogels by polyvinyl alcohol physical cross-linking to improve water absorption

In this study, waterborne polyurethane hydrogels were successfully synthesized with a waterborne polyurethane solution (WPU) and poly(vinyl alcohol) (PVA), which acted as a cross-linking agent in a freezing–thawing method. The average diameter of WPU, as determined by dynamic light scattering, was around 41.3 nm. The structure and morphology of the polyurethane composite hydrogel were characterized by means of FTIR, SEM and TGA, which confirmed that WPU and PVA formed a homogeneous miscible system through hydrogen bonds. The FTIR analysis showed that with the increasing WPU content, a large number of hydroxyl groups were provided for hydrogen bonding with the carbonyl group of WPU, resulting in strong hydrogen bonding interactions. From SEM, the number of surface pores of the PU/PVA composite hydrogels increased with increasing WPU content. With the increasing WPU content, the tensile strength of the PU/PVA composite hydrogels decreased. 70% PU/PVA prepared gave the best water absorption of 16.33 g g−1 in distilled water. The PU/PVA hydrogels had three stages of water absorption, namely, a fast adsorption phase, a slow adsorption phase and an equilibrium adsorption phase. The waterborne polyurethane hydrogel prepared from an environmentally friendly synthetic method was shown to be a promising new candidate as a wound dressing material.
Optical emission studies of the mercury plasma generated by the fundamental, second and third harmonics of a Nd : YAG laser

We report the first measurements of the optical emission spectra of mercury plasma produced by the fundamental, second and third harmonics of a Nd : YAG laser, which reveals numerous transitions due to the neutral and singly ionized mercury. The excitation temperature has been determined from the Boltzmann plots, whereas the electron number density is estimated from the Stark broaden profile of the spectral lines. The estimated range of the excitation temperature and the electron number density is (7000–14000) K and (3.6 × 1016 to 2.5 × 1017) cm−3, respectively. The behaviour of the excitation temperature and the electron number density with the laser irradiance has been studied. The spatial distribution of the temperature and the electron number density has also been investigated besides the studies of absorption in the plasma through inverse bremstrahlung and photoionization.
Twisted internal charge transfer in (aminophenyl)pyridinium

The electron donor dimethylaniline and the electron acceptor methylpyridinium are coupled with a twistable bond as [(dimethylamino)phenyl]methylpyridinium and in the rigid frame of fluorene as (dimethylamino)methylazafluorenium. The fluorescence of both chromophores is studied. The quantum yield of the rigid dye is around 50%. The quantum yield of the twistable homolog is low. It drops to about 0.05% in solvents of high polarity and fluidity. The difference is assigned to the formation of a TICT state (twisted internal charge transfer) with efficient radiationless deactivation
A percepção de justiça organizacional em contratos de incentivos e seu efeito na congruência entre objetivos pessoais e organizacionais

EnglishPurpose – This research aims to verify if perceptions of organizational justice in incentive contracts have a positive effect on the congruence between personal and organizational objectives in companies with decentralized structures. Design/methodology/approach – The research is quantitative. We used a questionnaire as the form of data collection. The instrument consists of 39 statements to test the theoretical hypotheses through structural equation modeling. The accessibility sample consisted of 140 managers of Brazilian companies. Findings – The results indicate that: (a) multiple performance measures increase the perception of distributive and procedural justice; (b) quality feedback leads to the understanding that incentive contracts are fair; (c) disregarding uncontrollable aspects by managers in performance evaluations does not lead to the perception of procedural and distributive justice; (d) perceptions of organizational justice have a positive effect on the congruence between personal and organizational goals. Originality/value –In addition to contributing to the advancement of knowledge in the managerial area, the findings of this research may support policies for the formulation of incentive contracts in Brazilian companies with decentralized structures, and this aspect represents a business and practical contribution for company managers and owners. portuguesObjetivo – Esta pesquisa tem por objetivo verificar se a percepcao de justica organizacional em contratos de incentivos tem efeito positivo na congruencia entre objetivos pessoais e organizacionais em empresas com estruturas descentralizadas. Metodologia – A pesquisa e quantitativa; utilizou-se o questionario como forma de coleta de dados. O instrumento constitui-se de 39 assertivas para testar hipoteses teoricas por meio de modelagem de equacoes estruturais. A amostra por acessibilidade foi composta por 140 gestores de empresas brasileiras. Resultados – Os resultados apontam que: (a) multiplas medidas de desempenho aumenta a percepcao de justica distributiva e processual; (b) qualidade do feedback conduz ao entendimento de que os contratos de incentivos sao justos; (c) desconsiderar aspectos incontrolaveis pelos gestores na avaliacao de desempenho nao leva a percepcao de (in) justica processual e distributiva; (d) percepcao de justica organizacional tem um efeito positivo na congruencia entre objetivos pessoais e organizacionais. Contribuicoes – Os achados desta pesquisa, alem de contribuir com o avanco do conhecimento na area gerencial, podem sustentar politicas de formulacao de contratos de incentivos para as empresas brasileiras com estruturas descentralizadas, e esse aspecto representa uma contribuicao empresarial e pratica para os gestores e proprietarios de empresas.
Photoinhibition of photosynthesis. An evaluation of damaging and protective mechanisms

Inhibition of photosynthesis by excess excitation energy is initiated in the reaction center of photosystem II. The primary site of photoinhibition in the reaction center (components of primary charge separation or secondary electron acceptor QB) is still disputed. Photoinhibition is characterized by quenching of variable chlorophyll flurescence (Fv), resulting from increased thermal dissipation of excitation energy. Varying responses of initial fluorescence (F0), however, seem to indicate involvement of different mechanisms. As far as photoinhibition is reversible within minutes to hours, it can be viewed as a controlled protective mechanism that serves to dissipate excessive energy, Supposedly, another dissipative mechanism, distinguished by its faster kinetics (response within seconds), is related to the energy-dependent fluorescence quenching.
Smectite Reduction by Shewanella Species as Facilitated by Cystine and Cysteine

Exogenous electron transfer mediators employed by Fe(III)-reducing bacteria are believed to govern the kinetics and equilibrium of bioreduction of Fe(III) in solid phase. In contrast to a large number of studies on humic substances and analog anthraquinone-2,6-disulfonate (AQDS), our knowledge of other potential electron shuttles involved in Fe(III) reduction is limited. The purpose of the present study was to understand the role of cystine and cysteine in reduction of iron-rich smectite (nontronite, NAu-2) by Shewanella species. A series of abiotic and biotic experiments were conducted in nongrowth media (bicarbonate buffered, pH = 7.0). Fe(II) and cysteine concentrations were monitored over the course of the bioreduction experiments with wet chemistry, and the unreduced and reduced nontronites were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The results indicated that all Shewanella species tested here were capable of reducing cystine to cysteine. Either cystine or cysteine amendments significantly stimulated the Fe(III) bioreduction rate and extent. The initial reduction rate was linearly correlated with cystine or cysteine concentration. The reduction extent (18.7–22.3%) calculated from bioreactor with cystine or cysteine was slightly lower than those with AQDS (26.3%). Mineralogical analysis demonstrated that cystine or cysteine facilitated the reaction of smectite to illite as a result of Fe(III) bioreduction. Thus, we concluded that, in our experiments, cystine and cysteine functioned as electron carrier in the smectite reduction systems, and were favorable factors influencing smectite illitization.
In vitro and Physiologically Based Pharmacokinetic models for pharmaceutical cocrystals Irena Tomaszewska

About 30% of commercial and developmental drugs exhibit poor solubility and thus poor bioavailability. Strategies that enhance solubility of such compounds have become more popular. Cocrystallisation is one of these strategies, so characterisation of in vitro performance of cocrystals is essential. Conventional dissolution systems (USP apparatus 1 and USP apparatus 2) are often not suitable for testing poorly soluble drugs due to failure in providing sink conditions and inability to change the media during the experiment. This project involves designing appropriate dissolution methods that will help understand the mechanism of dissolution of cocrystals. Successful dissolution methods were used to test marketed formulations of Carbamazepine (CBZ) (IR and PR Tegretol® tablets) and Indomethacin (IND) (IR Indocid® capsules). Flow-through cell (USP 4) apparatus proved to be more suitable to test poorly soluble formulations than basket (USP 1) apparatus. Formulations and their cocrystals were tested in four combinations of media: compendial (SGF/SIF), modified I (MGM/MIM-I), modified (MGM/MIM-II) and biorelevant media (FaSSGF/FaSSIF-V2). USP apparatus 4 allowed capturing and quantifying the precipitation of IND samples upon the media change. All Indomethacin formulations exhibited precipitation; however, this occurred into the smaller extent in biorelevant media. The greatest enhancement in CBZ dissolution was observed for Saccharin cocrystals of CBZ. On the other hand, Nicotinamide cocrystal of IND improved dissolution of IND greater than Saccharin cocrystal. Dissolution profiles with physicochemical and pharmacokinetic parameters were used to develop a Physiologically Based Pharmacokinetic (PBPK) model using in silico program Simcyp®. Successful models were then used to predict in vivo performance of cocrystals. Successful PBPK models were developed for IR and PR formulations of Tegretol® tablets and IR Indocid® capsules using dissolution data tested in biorelevant media using dissolution USP apparatus 4. It was found that in vivo absorption of CBZ from cocrystals did not increase dramatically. An overall 2 % increment was observed when compared against the CBZsp sample. However, the rate of absorption for CBZ-SACss samples was significantly faster than the rate of CBZsp absorption. API and cocrystals of IND completely absorbed within 3 hours and IND-NICss cocrystal were found to absorb slightly faster than the other cocrystals. Absorption was 8% higher at 1 h in comparison to IND. However, overall the improvement was not statistically significant. In summary, this research demonstrates that selection of appropriate medium and apparatus is essential to build a successful PBPK model.
Carrier storage in Ge nanoparticles produced by pulsed laser deposition

In this work, we report on the electrical characterization of Ge nanoparticles (NPs) produced by pulsed laser deposition (PLD) at room temperature (RT) in Ar gas inert atmosphere using a shadowed off‐axis deposition geometry. Our results show that functional thin films of crystalline Ge NPs embedded between thin alumina films can be obtained on p‐type Si(100) substrates following a low temperature and short rapid thermal annealing (RTA) treatment. Metal–oxide–semiconductor (MOS) structures with and without Ge NPs embedded in the alumina were prepared for the electrical measurements. The results indicate a strong memory effect at relatively low programming voltages (±4 V) due to the presence of Ge NPs. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Liquid Film Migration in a Cu-5 At.% Sb Alloy

Abstract Liquid film migration was studied in a Cu-5 at % Sb alloy by both down-quenching and up-quenching from the initial liquation temperature in the two-phase, α + liquid, field. The time and temperature dependence of the migration distance and the rate of migration were studied in the temperature range of 440 to 760 °C. A near parabolic growth behaviour was observed. The coherency strain energy as calculated from the composition of the trailing grain was observed to be one order of magnitude higher than the interfacial energy of the cylindrical liquid film. The total chemical free energy was calculated to be one to three orders of magnitude higher than the coherency strain energy. A substantial part of the total chemical free energy is used for volume diffusion in front of the liquid film in the receding grain. The diffusion coefficients and the activation energy calculated at 730 to 760 °C correspond to those of the diffusion of Sb in liquid Cu. The activation energy is close to those of self diffusion in liquid Sb and Cu.
optimization of Fusaric Acid Production by Fusarium oxysporum f Sp. Lycopersici Using Response Surface Methodology

Production of fusaric acid was maximized by employing response surface methodology with two level factorial design involving potato infusion (X1) and sucrose (X2) as variables, after optimizing the carbon and nitrogen source. The pvalue for each factor was <0.05 suggesting that these factors have significant effect on the production of fusaric acid. The optimized medium consisted 100 g/l potato infusion, 10 g/l sucrose for the production of 12.8 mg/l fusaric acid. Besides, different process parameters like pH and inoculums size were also standardized. Optimum pH and inoculums size were found to be 6.5 and 6 mm agar plug respectively. This is the first report of using RSM (Response Surface Methodology) for optimizing a medium for FA production. This technique can be used in increasing FA production at industrial scale for commercial product without augmentation of costly additives.
Probing lymphocyte responses to modulation of the F0F1-ATPase by BZ-423

Bz-423 is an immunomodulatory 1,4-benzodiazepine that binds to the oligomycin sensitivity conferring protein (OSCP) of the mitochondrial F0F1-ATPase and modulates its activity. Inhibition of the F0F1-ATPase by Bz-423 causes mitochondrial membrane hyperpolarization and superoxide production by the mitochondrial electron transport chain (ETC). Bz-423 ameliorates diseases in mouse models of lupus, arthritis and psoriasis. Unlike conventional immunosuppressants, Bz-423 does not interfere with normal immune function. Concomitant with its specific therapeutic effects, Bz-423 selectively induces apoptosis in pathogenic lymphocytes. As pathogenic lymphocytes are abnormally activated by chronic receptor stimulation, it was hypothesized that activation sensitizes cells to Bz-423. The overall goal of experiments reported in this dissertation was to identify factors that underlie the selectivity of Bz-423 on pathogenic lymphocytes observed in vivo. Towards this goal, anti-IgM and Bz-423 co-treatment in Ramos B cells was established as an in vitro model, and the apoptotic signaling pathways were explored. These experiments found that superoxide and calcium are critical second messengers that increase levels of BH3-only proteins Bim, Bmf, tBid, which in turns activates Bax and Bak. Activated Bax and Bak induce the release of mitochondrial pro-apoptotic factors and subsequent cell death.
Fabrication of quasi-three-dimensional micro/nanomechanical components using electron beam cross-linked poly (methyl methacrylate) resist

We present a useful, flexible, and simple surface nanomachining technique which employs electron beam cross-linked poly (methyl methacrylate) (PMMA) as a high-resolution negative resist for the sacrificial layer. This technique simplifies the fabrication of quasi-three-dimensional micro/nanomechanical components without the need to pile up two-dimensional layers. The high compliance of cross-linked PMMA allows the stress relaxation of the mechanical structures to begin after the deposition of each mechanical layer. This happens prior to the stiction-free dry release step. The fact that it can be used both as an insulating layer and sacrificial layer allows the high-resolution patterning of micro/nanomechanical structures alongside unique multilayer devices. We demonstrate this technique by the characterization of PMMA as a function of electron irradiation levels and by referring to fabricated micro/nanoelectromechanical structures and devices.
Coarse-Grained Chemical Reaction Model

We have developed a methodology for including effects of chemical reactions in coarse-grained computer simulations such as those that use the united atom approximation. The new coarse-grained chemical reaction model (CGCRM) adopts the philosophy of kinetic Monte Carlo approaches and includes a probabilistic element to predicting when reactions occur, thus obviating the need for a chemically correct interaction potential. The CGCRM uses known chemical reactions along with their probabilities and exothermicities for a specific material in order to assess the effect of chemical reactions on a physical process of interest. The reaction event in the simulation is implemented by removing the reactant molecules from the simulation and replacing them with product molecules. The position of the product molecules is carefully adjusted to make sure that the total energy change of the system corresponds to the reaction exothermicity. The CGCR model has been applied to simulations of laser irradiation of chlorobenzene.
Structure of Graphite Oxide Revisited

Graphite oxide (GO) and its derivatives have been studied using 13C and 1H NMR. NMR spectra of GO derivatives confirm the assignment of the 70 ppm line to C−OH groups and allow us to propose a new structural model for GO. Thus we assign the 60 ppm line to epoxide groups (1,2-ethers) and not to 1,3-ethers, as suggested earlier, and the 130 ppm line to aromatic entities and conjugated double bonds. GO contains two kinds of regions: aromatic regions with unoxidized benzene rings and regions with aliphatic six-membered rings. The relative size of the two regions depends on the degree of oxidation. The carbon grid is nearly flat; only the carbons attached to OH groups have a slightly distorted tetrahedral configuration, resulting in some wrinkling of the layers. The formation of phenol (or aromatic diol) groups during deoxygenation indicates that the epoxide and the C−OH groups are very close to one another. The distribution of functional groups in every oxidized aromatic ring need not be identical, and both .