Miracle-dz/UniFAR-FTUs huggingface dataset:
temperature properties of crystalline carbon dioxide from fi rst principles with quantitative accuracy †

Molecular crystal structures, thermodynamics, and mechanical properties can vary substantially with temperature, and predicting these temperature-dependencies correctly is important for many practical applications in the pharmaceutical industry and other fields. However, most electronic structure predictions of molecular crystal properties neglect temperature and/or thermal expansion, leading to potentially erroneous results. Here, we demonstrate that by combining large basis set second-order Møller–Plesset (MP2) or even coupled cluster singles, doubles, and perturbative triples (CCSD(T)) electronic structure calculations with a quasiharmonic treatment of thermal expansion, experimentally observable properties such as the unit cell volume, heat capacity, enthalpy, entropy, sublimation point and bulk modulus of phase I crystalline carbon dioxide can be predicted in excellent agreement with experiment over a broad range of temperatures. These results point toward a promising future for ab initio prediction of molecular crystal properties at real-world temperatures and pressures.
Synthesis, antimicrobial, and antiproliferative activities of substituted phenylfuranylnicotinamidines

This research work deals with the design and synthesis of a series of substituted phenylfuranylnicotinamidines 4a–i. Facile preparation of the target compounds was achieved by Suzuki coupling-based synthesis of the nitrile precursors 3a–i, followed by their conversion to the corresponding nicotinamidines 4a–i utilizing LiN(TMS)2. The antimicrobial activities of the newly synthesized nicotinamidine derivatives were evaluated against the Gram-negative bacterial strains Escherichia coli and Pseudomonas aeruginosa as well as the Gram-positive bacterial strains Staphylococcus aureus and Bacillus megaterium. The minimum inhibitory concentration values of nicotinamidines against all tested microorganisms were in the range of 10–20 μM. In specific, compounds 4a and 4b showed excellent minimum inhibitory concentration values of 10 μM against Staphylococcus aureus bacterial strain and were similar to ampicillin as an antibacterial reference. On the other hand, selected nicotinamidine derivatives were biologically screened for their cytotoxic activities against a panel of 60 cell lines representing nine types of human cancer at a single high dose at National Cancer Institute, Bethesda, MD, USA. Nicotinamidines showing promising activities were further assessed in a five-dose screening assay to determine their compound concentration causing 50% growth inhibition of tested cell (GI50), compound concentration causing 100% growth inhibition of tested cell (TGI), and compound concentration causing 50% lethality of tested cell (LC50) values. Structure-activity relationship studies demonstrated that the activity of members of this series can be modulated from cytostatic to cytotoxic based on the substitution pattern/nature on the terminal phenyl ring. The most active compound was found to be 4e displaying a submicromolar GI50 value of 0.83 μM, with TGI and LC50 values of 2.51 and 100 μM, respectively. Finally, the possible underlying mechanism of action of this series of compounds was investigated by determining their nuclease-like DNA degradation ability in addition to their antioxidant power and all monocations proved to be effective in all assays.
The rcsB gene, a positive regulator of colanic acid biosynthesis in Escherichia coli, is also an activator of ftsZ expression

Wild-type genes which, when overexpressed, are capable of restoring the growth deficiency of the division mutant ftsZ84 of Escherichia coli on L medium containing no added NaCl have been isolated. One of these genes is rcsB, a positive regulator of colanic acid biosynthesis. A direct relationship between rcsB expression and FtsZ activity was observed, suggesting that RcsB specifically increases transcription of ftsZ, thus accounting for the restoration of colony formation by ftsZ84 mutant cells. Analysis of the 5' upstream sequence of rcsB revealed, in addition to the sigma 54 promoter sequence previously reported, a presumptive sigma 70 promoter and LexA-binding site plus an upstream sequence that is found to be essential for the expression of rcsB on a plasmid. The absence of the sigma 54 factor does not have a negative effect on the transcription of rcsB. The RcsB protein is an activator of its own synthesis, particularly in the presence of NaCl. Evidence which suggests that RcsB can be phosphorylated by a presumably modified EnvZ or PhoM sensor protein leading to a suppression of the growth deficiency of ftsZ84 mutant cells and to an increase in colanic acid production was obtained. We also demonstrated that the level of colanic acid is reduced when the cells carry a multicopy rcsC plasmid, suggesting that the RcsC sensor has phosphatase activity.
Correlations between Deep , Surface or Strategic Learning Styles and Perceptions of Collaborative Learning in Higher Education

Collaborative Learning (CL), where students work together to develop shared understanding, is effective within the classroom. By co-constructing knowledge, learners benefit from the collective experience of others to supplement their learning. However, the extent to which students engage in collaborative activity outside of formal learning, and the basis of perceptions of the value of CL, is largely unknown. This study investigated correlations between experience and perceptions of CL vs. deep, surface or strategic learning styles. Preferences were for solitary learning over pair-based learning, over small/large groups. Preferences were not significantly different between age, gender, subject or year of study. Surface learners showed preference for group study, while strategic learners and deep learners tended towards solitary approaches. However, students did recognise the value of collaborative activity to learning. Findings suggest that students may require more training in, or scaffolding of, CL activities, if students are to engage with beneficial CL approaches.
Role of Phosphoglucomutase of Stenotrophomonasmaltophilia in Lipopolysaccharide Biosynthesis, Virulence, and Antibiotic Resistance

ABSTRACT A homologue of the algC gene, responsible for the production of a phosphoglucomutase (PGM) associated with LPS and alginate biosynthesis in Pseudomonasaeruginosa, spgM, was cloned from Stenotrophomonasmaltophilia. The spgM gene was shown to encode a bifunctional enzyme with both PGM and phosphomannomutase activities. Mutants lacking spgM produced less LPS than the SpgM+ parent strain and had a tendency for shorter O polysaccharide chains. No changes in LPS chemistry were obvious as a result of the loss of spgM. Significantly, however, spgM mutants displayed a modest increase in susceptibility to several antimicrobial agents and were completely avirulent in an animal model of infection. The latter finding may relate to the resultant serum sensitivity of spgM mutants which, unlike the wild-type parent strain, were rapidly killed by human serum. These data highlight the contribution made by LPS to the antimicrobial resistance and virulence of S. maltophilia.
Antimicrobial susceptibility and molecular characterization of macrolide resistance of Mycoplasma bovis isolates from multiple provinces in China

Mycoplasma bovis has spread widely throughout the world via animal movement and has become an important pathogen of bovine respiratory disease. However, the minimum inhibitory concentrations of antimicrobials for Mycoplasma bovis have not been studied in China. The objective of this study was to determine the prevalence and antibiotic resistance of Mycoplasma bovis isolated from young cattle with respiratory infection in China. Mycoplasma bovis was detected in 32/45 bovine respiratory infection outbreaks at beef farms in 8 provinces in China. The isolates were susceptible or had medium sensitivity to ciprofloxacin, enrofloxacin and doxycycline, but were frequently resistant to macrolides (13/32, 41%). An A2058G (Escherichia coli Numbering) mutation located in the rrnA operon in domain V of 23S rRNA was observed in strains that were resistant to macrolides. This single mutations at the rrnA operon in domain V of 23S rRNA may play an important role in the resistance of Mycoplasma bovis strains to macrolides.
Unified Definitions of Efficiencies and System Noise Temperature for Receiving Antenna Arrays

Two methods for defining the efficiencies and system noise temperature of a receiving antenna array have recently been developed, one based on the isotropic noise response of the array and the other on an equivalent system representation. This letter demonstrates the equivalence of the two formulations and proposes a new set of standard definitions of antenna figures of merit for beamforming arrays that accounts for the effect of interactions between antenna element mutual coupling and receiver noise on system performance.
Motor Cortical Disinhibition During Early and Late Recovery After Stroke

Background. Functional neuroimaging studies show adaptive changes in areas adjacent and distant from the stroke. This longitudinal study assessed whether changes in cortical excitability in affected and unaffected motor areas after acute stroke correlates with functional and motor recovery. Methods. We studied 13 patients with moderate to severe hemiparesis 5 to 7 days (T1), 30 days (T2), and 90 days (T3) after acute unilateral stroke, as well as 10 healthy controls. We used paired-pulse transcranial magnetic stimulation to study intracortical inhibition and facilitation, recording from the bilateral thenar eminences. F waves were also recorded. Results. At T1, all patients showed significantly reduced intracortical inhibition in the unaffected hemisphere. At T2, in patients whose motor function recovered, intracortical inhibition in the unaffected hemisphere returned to normal. In patients with poor clinical motor recovery, abnormal disinhibition persisted in both hemispheres. At T3, in patients whose motor function progressively recovered, the abnormal disinhibition in the unaffected hemisphere decreased further, whereas in patients whose motor function remained poor, abnormal inhibition in the unaffected hemisphere persisted. No modification of F-wave latency and amplitude were found in patients and controls. Conclusions. During early days after stroke, motor cortical disinhibition involves both cerebral hemispheres. Longitudinal changes in motor disinhibition of the unaffected hemisphere may reflect the degree of clinical motor recovery.
Relationship Between the Level of Serotonin in Human Blood and Aggressive Behavior

Aggressive behavior phenomenon has shown its negative influence across societies all over the world. Number of studies has shown the relationship between the level of serotonin in the blood and aggressive behavior. In this study several blood samples were taken from a group of prisoners with different backgrounds to determine their level of serotonin. The results were analyzed using ANOVA, independent samples T-test and the Pearson Correlation to find the relationship between aggressive behavior and their level of serotonin with some degree of variation. A significance difference was found between the level of serotonin and gender (P 0.05) and age (P > 0.05). The result also showed a very weak relationship between the level of serotonin and responses on the aggression questionnaire (-.074), perhaps because there was no transparency or credibility from the prisoner, while they were completing the aggression questionnaire.
Solving fuzzy flexible job shop scheduling problems using genetic algorithm

This paper presents a two-population genetic algorithm (TPGA) for FfJSSPs with the maximum fuzzy completion time. TPGA uses two-string representation to represent a solution and two populations to search the optimal schedule. In each generation, crossover and mutation are only applied to one part of the chromosome and these populations are combined and updated by using half of the individuals with the bigger fitness in the combined population. Some instances of FfJSSP are designed and the performance of TPGA is tested. The computational results demonstrate the promising performance of TPGA on FfJSSP.
Evidências de validade da Escala de Envolvimento Acadêmico para universitários

RESUMO O envolvimento academico, entendido como a participacao dos estudantes nas tarefas educativas, e imprescindivel para aprendizagem, desenvolvimento e permanencia no sistema educacional. Este estudo apresenta a construcao e evidencias de validade da Escala de Envolvimento Academico aplicada em 1070 universitarios, com idade media de 23 anos, sendo 50% do sexo masculino e de diferentes cursos e turnos. A Analise Fatorial Exploratoria aplicada a metade da amostra indicou uma estrutura bidimensional: envolvimento com atividades obrigatorias e envolvimento com atividades nao obrigatorias. A Analise Fatorial Confirmatoria realizada com o restante da amostra destacou a adequacao a estrutura fatorial, sendo que as cargas fatoriais dos itens e os indicadores de consistencia interna de cada fator foram adequados. A escala contribui para ampliacao do conhecimento sobre a vivencia academica e reafirma a diversidade de experiencias presentes na formacao universitaria. Palavras-chave: educacao superior; estudante universitario; engajamento academico; construcao de instrumento; analise fatorial confirmatoria.
A Magnetically Actuated Drug Delivery System for Robotic Endoscopic Capsules

There is an increasing need to incorporate an actively controlled drug delivery system (DDS) into the next generation of capsule endoscopy in order to treat diseases in the gastrointestinal tract in a noninvasive way. Despite a number of attempts to magnetically actuate drug delivery mechanisms embedded in endoscopic capsules, longer operating distances and further miniaturization of on-board components are still drawbacks of such systems. In this paper, we propose an innovative magnetic system that consists of an array of magnets, which activates a DDS, based on an overly miniaturized slider-crank mechanism. We use analytical models to compare the magnetic fields generated by cylindrical and arc-shaped magnets. Our experimental results, which are in agreement with the analytical results, show that an optimally configured array of the magnets enhances the magnetic field and also the driving magnetic torque and subsequently, it imposes a high enough force on the piston of the DDS to expel a required dose of a drug out of a reservoir. We conclude that the proposed magnetic field optimization method is effective in establishing an active DDS that is designed to deliver drug profiles with accurate control of the release rate, release amount, and number of doses.
The management of gunshot wounds to the face.

Treatment principles for penetrating neck trauma are well described yet few exist for facial injuries. To help delineate these issues, we viewed our recent experience with gunshot wounds to the face. Since 1986 we have treated 100 patients with such injuries. Their mean age was 28.9 years (range, 12-77 years). There were 89 male patients and 11 female patients. Ninety-six patients were considered stable on initial examination. Yet 35 patients required urgent airway control in the ED; only two needed a surgical airway. Emergency angiography was performed in 37 patients; 19 vascular injuries were identified. Eleven required therapy for vascular injuries, five by neck exploration and six by embolization. In 15 patients the trajectory suggested an intracranial injury, i.e., across the base of the skull. Although 14 of 16 patients were awake and alert at examination, head CT scans demonstrated serious intracranial pathologic processes in 9 patients. Sixty-seven patients sustained bony injury, 19 patients a significant nonvascular soft-tissue injury, and 38 patients a significant neurologic injury (26 peripheral, one spinal and 20 cerebral injuries). Ultimately, 44% of all patients required some surgical treatment and 25% had a complication from their injury. Six patients died, three of CNS injury, one of exsanguination, and two of sepsis. The bony, soft tissue, nervous, and vascular anatomy make the management of gunshot wounds to the face challenging. Although initially stable, many patients require early airway control and urgent work-up for vascular and intracranial injuries. Early subspecialty input is helpful in delineating the often complex injury pattern and planning an optimal management strategy.
Property-Based Testing via Proof Reconstruction

Property-based testing (PBT) is a technique for validating code against an executable specification by automatically generating test-data. We present a proof-theoretical reconstruction of this style of testing for relational specifications and employ the Foundational Proof Certificate framework to describe test generators. We do this by presenting certain kinds of "proof outlines" that can be used to describe various common generation strategies in the PBT literature, ranging from random to exhaustive, including their combination. We also address the shrinking of counterexamples as a first step towards their explanation. Once generation is accomplished, the testing phase boils down to a standard logic programming search. After illustrating our techniques on simple, first-order (algebraic) data structures, we lift it to data structures containing bindings using λ-tree syntax. The λProlog programming language is capable of performing both the generation and checking of tests. We validate this approach by tackling benchmarks in the metatheory of programming languages coming from related tools such as PLT-Redex.
Alterations in Intrarenal Blood Flow Distribution: METHODS OF MEASUREMENT AND RELATIONSHIP TO SODIUM BALANCE

Various methods used to measure the intrarenal distribution of blood flow are evaluated. Evidence is presented that para-aminohippurate (PAH) extraction cannot be utilized to measure noncortical blood flow. The inert-gas methods can be used as an index of total cortical blood flow, but cannot further discriminate changes in regional blood flow in the kidney. Although rheological effects independent of changes in regional blood flow cannot be totally excluded, the data accumulated to date strongly suggest that the radioactive-microsphere method is a valid marker of particulate distribution in various areas of the renal cortex. The use of antiglomerular basement membrane antibody to measure plasma flow distribution is discussed. Studies were performed in which the distribution of cortical blood flow was measured in several acute models with varying effects on urinary sodium excretion. These studies demonstrate that the distribution of renal cortical blood flow is not necessarily correlated with changes in sodium excretion, but rather with alterations in renal resistance.
Frequency estimation, phase unwrapping and the nearest lattice point problem

In this paper, we examine the relationship between frequency estimation and phase unwrapping and a problem in algorithmic number theory known as the nearest lattice point problem. After briefly reviewing the theory of these three topics, we introduce an interpretation of the maximum likelihood frequency estimation problem as a nearest lattice point problem. We develop an algorithm based on this approach and present numerical results to compare its performance with other estimation techniques. We find that the algorithm has good powers of estimation.
CD 4 + CD 25 + Foxp 3 + T regulatory cells in the peripheral blood of non-small cell lung cancer patients

In recent years, much progross have made on the mechanism of tumor tumorigenesis and development. Research has showed the tumor cell expressed the inhibitory molecules and formed a suppression microenvironment to avoid the cytotoxicity from the effctor immune cells. In this circumstance, tumor cell was able propagate limitless. In this study, we investigated the frequency of inhibitory cell CD4+CD25+ Treg cell, the mRNA expression in plasma and the serum concentration of TGF-β in the 40 cases of non-small cell lung cancer patients and 40 health physical examination volunteers. As it expected, in the peripheral blood, the frequence of Treg cell, the FOXP3 mRNA in the cancer tissue cell and the serum TGF-β in the NSCLC patients is significant higher than the health voluteer. In addition, Foxp3 expression was interfered in human lung cancer cell line A549, which were co-cultured with CD4+ T cells, to investigate the effect of Foxp3 on the proliferation of lung cancer specific T cells. Compared with control group, A549 cells with reduced expression of Foxp3 significantly promoted the proliferation of CD4+ T cells and resulted in a significantly low level of TGF-β (P<0.05). In conclusion, the CD4+CD25+Foxp3+ Treg cells and TGF-β were significantly increased in NSCLC patients. Elevated expression of Foxp3 in lung cancer cells was involved in the inhibition of the proliferation of tumor-specific T cells.
Comparative analysis of order reduction techniques

The mathematical models used to represent physical processes are generally large and complex. Since simpler models are commonly employed in control, design and analysis, it is required to reduce the order of complex systems. This paper presents a comparative analysis of the performance of four order reduction methods. The computation of the lower order transfer functions is based on balance truncation algorithm, Hankel operator, moment matching and optimization algorithm. To demonstrate the performance of the reduction methods, second and third order transfer functions are computed for a plant model of fractional order. The integer transfer function of the plant model is obtained by applying Oustaloup filter approximation technique. For comparison of the reduction methods with ideal response, the analysis has been done both in frequency-domain and time-domain using MATLAB.
MINLP Probabilistic Scheduling Model for Demand Response Programs Integrated Energy Hubs

In this paper, an optimal probabilistic scheduling model of energy hubs operations is presented. The scheduling of energy hub determines the energy carriers to be purchased as input and converted or stored, in order to meet the energy requests, while minimizing the total hub's cost. However, as many other engineering endeavors, future operating criteria of energy hubs could not be forecasted with certainty. Load and price uncertainties are the most unclear parameters that hub operators deal with. In this regard, this paper proposes a 2 $m$ + 1 point estimation probabilistic scheduling scheme for energy hubs with multiple energy inputs and outputs. One of the applicable tools of energy hubs to have an efficient participation in the liberalized power market with volatile prices is demand response programs (DRPs). While there is plenty of experience in investigating the effect of DRP, it is electricity DRP that receives increasing attention by research and industry. Therefore, the proposed DRP investigates the effect of both responsive thermal and electric loads in reducing the total cost and participation of different facilities in supplying multiple loads. The proposed model envisages the most technical constraints of converters and storages. Several test systems have been investigated in order to confirm the effectiveness of the proposed model. The results verify the capability of the proposed model in covering the energy hub time-varying output demands as well as the economic advantages of implementing the suggested strategy. In addition, the results are compared with 2$m$ point estimate method and Monte Carlo simulation.