Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Docking of Barbital Enantiomers to the Nicotinic Acetylcholine Receptor:Implications for the Mechanism of Anesthesia

全身麻酔薬の開発には分子標的、作用機序の解明が必要である。 GABAA受容体は意識消失の重要な分子標的候補のひとつである。 しかし、いまだ明確な分子標的の特定や作用部位の特性は未解決のままである。 そこで、麻酔薬が作用し、詳細な3次元構造が分かっているGABAA受容体類似のモデル標的に着目し、対掌体麻酔薬の結合部位における適合性を調べれば、麻酔作用部位における麻酔薬の分子認識の特性が推定できると考えた。 ニコチン性アセチルコリン受容体をモデルに使用して、amobarbital, 対掌体バルビタルisobarbital, pentobarbitalの結合様式(position, orientation, conformation)をドッキングシミュレーションの手法を用いて解明した。 その結果、いずれのバルビツルもアゴニスト結合部位に結合し、対掌体RとSの結合はバルビツル酸環が重なる位置関係に結合した。 バルビツル系麻酔薬の結合はバルビツル酸環が主な結合力になっていることがわかった。 すなわち、対掌体麻酔薬といえども、受容体との主要な結合力がその不斉点を含まない部分構造に由来する場合、不斉炭素が存在してもその分子識別への寄与は相対的に小さくなることが判明した。 本研究の範囲では、薬物と受容体の相互作用のほとんどがバルビツル酸環部分に依るものであり、側鎖アルキル鎖の不斉中心に起因する立体的な構造の差異は薬物結合力に大きな差異を生み出さなかった。 麻酔作用部位でも同様に側鎖アルキル基の不斉点は結合力に大きな違いを生じない可能性がある。 すなわち、バルビツル系麻酔薬の作用部位は対掌体の識別が弱い特性をもつと示唆された。
Simulation of the multi-purpose gamma irradiator dose distribution based on the GEANT4 and GPU system

Gamma irradiation systems are used extensively in the industry in order to sterilize medical devices, disinfect hygienic products and increase the shelf life of agricultural products. The method of gamma irradiation is superior to the older methods of heat or chemical treatment because it is by far a simpler operation. In this method, only one parameter, the exposure time is controlled, whereas in the other mentioned methods five or six different parameters need to be controlled. The design of irradiation systems generally includes the size and the location of products, and the arrangement of source rack pencils. In order to optimize the design of the gamma irradiation systems, it is needed to study the product’s dose distribution in a wide range of densities. The Monte Carlo algorithm is an effective way for simulating the irradiation systems which is being used by a variety of codes. Since this method requires a high computation time, it is necessary to speed up the simulation and design the systems by various methods such as using graphics processing units which having a highly parallel design makes them more suitable for algorithms that process a large number of data than central processing units. In this work, a GEANT4-based computational code is developed to adapt on the GPU using the CUDA programming. Since the developed GEANT4-based code utilizes a graphical processor of NVIDIA (in particular a series GTX660 Ti NVIDIA’s GPU), it leads to speed up the process of simulation. Using this computational technique, a IR-136 gamma irradiator is simulated and the results of the simulation are benchmarked against previously published work. In the present work, a new setup of the industrial irradiator system is considered. The results of the simulations using CPU and GPU are compared with the available experimental dosimetry data. The dose calculation in the new setup is significantly faster using GPU in comparison to the GEANT4 code performed by CPU. The system specification used in both the routine GEANT4 code performed by CPU and the GEANT4-based algorithm performed by GPU are the same. The results show that computational speed when using GEANT4-based code with GPU is superior to using GEANT4 code with CPU, and the deviation between the two sets of data is less than 3%. The speed-up factor is averagely about 3300.
Conformal manufacturing of soft deformable sensors on the curved surface

Health monitoring of structures and people requires the integration of sensors and devices on various 3D curvilinear, hierarchically structured, and even dynamically changing surfaces. Therefore, it is highly desirable to explore conformal manufacturing techniques to fabricate and integrate soft deformable devices on complex 3D curvilinear surfaces. Although planar fabrication methods are not directly suitable to manufacture conformal devices on 3D curvilinear surfaces, they can be combined with stretchable structures and the use of transfer printing or assembly methods to enable the device integration on 3D surfaces. Combined with functional nanomaterials, various direct printing and writing methods have also been developed to fabricate conformal electronics on curved surfaces with intimate contact even over a large area. After a brief summary of the recent advancement of the recent conformal manufacturing techniques, we also discuss the challenges and potential opportunities for future development in this burgeoning field of conformal electronics on complex 3D surfaces.
Surface and Interface Issues in Spinel LiNi0.5Mn1.5O4: Insights into a Potential Cathode Material for High Energy Density Lithium Ion Batteries

Spinel LiNi0.5Mn1. 5O4 with high operating voltage (∼4.7 V vs Li/Li+), high theoretical capacity of 148 mAh g–1, fast lithium ion diffusion kinetics, and potentially low cost is the most potential candidate material for high energy density LIBs used in plug-in hybrid electric vehicles and pure electric vehicles. However, the high operating voltage of LiNi0.5Mn1. 5O4 challenges the electrochemical stability of other components in the batteries and induces diverse interfacial side reactions, leading to irreversible capacity loss, poor cycling performance, and safety issues, especially at the elevated temperatures. Thus, a basic understanding of the intrinsic surface properties of LiNi0.5Mn1. 5O4 and the mechanism of interfacial interactions between each component in the electrochemical system is a critical requirement for developing substantial enhancements of LiNi0.5Mn1. 5O4-based batteries. In this review, we summarize the surface/interface reactions and challenges in the whole cell system of LiNi0.5Mn1. 5O4-b.
The Effect of Self-characteristics on the Intention to Consume Functional Foods

: In the consumer behavior literature, self-characteristics were factors that need to be considered by companies so they could successfully market their products. A consumer has many self-characteristics variables. Companies must identify certain characteristics that merit their attention. This research aims to test the effect of two self-characteristic variables; innovativeness and cosmopolitan lifestyle on the intention to consume functional food that can prevent hypertension. The research was conducted using a quantitative research design. The data was gathered through a survey with a questionnaire. The respondents were thirty undergraduate students from the international class of a public university in Indonesia. The data analyses process included validity and reliability tests and multiple regressions test. The results show that innovativeness and cosmopolitan lifestyle did not have an impact on the intention to consume functional foods that can prevent hypertension.
Update on nonthermal food processing technologies: Pulsed electric field, high hydrostatic pressure, irradiation and ultrasound

Traditionally, foods have been preserved by using heat (commercial sterilisation, pasteurisation and blanching), preservatives (antimicrobials), or by changing conditions in the environment for microorganisms such as pH (fermentation), water availability (dehydration, concentration), or temperature (cooling and freezing). Heat is by far the most widely technology utilised to inactivate microbes in foods. This review describes four new non-thermal technologies (pulsed electric field, high pressure, irradiation and ultrasound), explains their mechanisms of action on microbial inactivation, and illustrates their interaction with food systems.
The Effect of Distance from Forest Edge on Seed Rain and Soil Seed Bank in a Tropical Pasture

Although lack of seeds can limit forest recovery in abandoned agricultural lands, few studies have documented the patterns of seed rain and soil seed bank in active pastures. To determine if lack of seeds is a limiting factor, we studied the woody species composition of the seed rain and soil seed bank in an active pasture in Barranquitas, Puerto Rico. In addition, fruit production of 43 common shrub and tree species was monitored in the surrounding secondary forest. Seed rain was monitored for one year at -2, 0, 2, 4, 8, 16, and 32 m from the forest edge along six transects. The soil seed bank was sampled in January/February 1995 and October/November 1995 at the same distances from the forest edge along ten transects. Of the 35 species that produced fruits in the forest, 14 species were detected in the seed rain study and only 0.3 percent of the seeds and 3 species dispersed to more than 4 m from the forest edge. Two of the three species were dispersed by wind. The seed bank study showed a similar pattern with a dramatic decrease in seedling density and species richness with distance from the forest edge. More than 50 percent of the seedlings in the seed bank study were Trema lamarckianum. This study demonstrated that few seeds disperse into the pastures and even when a rare dispersal event occurs, species do not accumulate because of short-term seed viability and, possibly, high seed predation. Studies of early secondary forest regeneration have shown that in some cases, forest can recover rapidly in abandoned agricultural lands; but our results suggest that only a small subset of the forest species will contribute to the initial recovery process.
Screening Antimicrobial Activity of Nickel Nanoparticles Synthesized Using Ocimum sanctum Leaf Extract

Antimicrobial efficacy of nickel nanoparticles synthesized using leaf extract of Ocimum sanctum (NiGs) was investigated against pathogenic Gram-negative (E. coli, K. pneumoniae, and S. typhi), Gram-positive (B. subtilis, S. epidermidis) bacteria and fungi (C. albicans, C. tropicalis, A. fumigatus, A. clavatus, and A. niger). 100 µg/mL NiGs showed maximum antimicrobial activity against tested pathogens compared to leaf extract and antibiotics. E. coli (25 mm) and C. albicans (23 mm) exhibited higher zone of inhibition at 100 µg/mL NiGs. MIC, MBC, and MFC values of NiGs against all tested pathogens ranged between 25 and 50 µg/mL. Growth of bacterial and fungal cells (105 cfu/mL) was completely inhibited at 50 µg/mL NiGs. E. coli and C. albicans have showed strong antimicrobial activity with 81% and 50% reactive oxygen species (ROS) production, 30 and 16 µg/mL protein leakage, and 95 and 82 U/L LDH leakages, respectively. Gram-negative bacteria and Candida species showed more sensitivity to NiGs at all concentrations tested (25–100 µg/mL) than Gram-positive bacteria and Aspergillus species, respectively. Microbial growth in the presence of NiGs and ascorbic acid confirmed the involvement of ROS in antimicrobial activity. Hence, NiGs induced ROS generation was attributed to the protein and LDH leakage from microbial membranes.
Properties and solar cell applications of Pb-free perovskite films formed by vapor deposition

We deposited lead-free CH3NH3SnBr3 – organometal halide perovskite films using two vapor deposition-based methods (i.e., co-evaporation and sequential evaporation) using SnBr2 and CH3NH3Br. We obtained comprehensive information about the structural and electronic properties of these Pb-free perovskite films. X-ray diffraction results confirmed the crystalline structure of MASnBr3. Using UV-Vis measurements, we determined the optical bandgap of these films to be ∼2.2 eV. On the basis of ultraviolet photoemission spectroscopy results, the work function and ionization energy were measured to be 4.3 and 6.1 eV, respectively. Solar cells employing such a perovskite film in a planar structure were fabricated with various hole transport layers (HTLs) (spiro-OMeTAD, C60, and P3HT). For perovskite films prepared by co-deposition, we obtained solar cell efficiencies ranging from 0.03 to 0.35%. On the other hand, when we used sequential deposition, a higher efficiency up to 1.12% was obtained using P3HT as the HTL. We confirmed that the low efficiency of MASnBr3 based perovskite solar cells is due to their relatively high resistance and the fast formation of Sn–Br oxide on the top surface by air exposure during fabrication. The sequential deposition method helped avoid such oxidation resulting in higher efficiencies.
Relationship Between Volatilization of Hazardous Trace Elements and Their Occurrences and Combustion Temperatures During Coal Combustion

During coal combustion, some hazardous trace elements volatilize from combustion furnaces into the atmosphere and pollute the environments. In this paper, the significance of the relationships between the emission of hazardous trace elements, and their modes of occurrence and combustion temperatures is analyzed. On the basis of combustion experiments under different temperatures and the calculation of volatilization of trace elements, it is stated that the volatilization of hazardous trace elements is controlled by combustion conditions, especially combustion temperatures during coal combustion. The higher the combustion temperature is, the more volatilization of hazardous trace elements is. The volatilization of hazardous trace elements is closely related with their modes of occurrences in coal. Hazardous trace elements with organic occurrences are easy to emit out because their molecular structures are easily destroyed during coal combustion.
Mechanisms of phosphorus fixation in soils and efficient utilization of phosphate fertilizer

The utilization efficiency of phosphate fertilizer in the whole life of plant is only 10%—25%. By analyzing the research progress in the literatures,it indicates that the phosphorus is easily fixed in soils,including adsorption fixation and chemical reaction fixation.The amount of phosphorus fixed is determined by the content of calcium carbonate,iron oxide,aluminum oxide,clay and the initial concentration of phosphorus in soils.Most of phosphorus is fixed in adsorption fixation in early period,which lasts several hours to tens of hours.In later period,chemical reaction fixation occurs mainly and lasts a few months to a few years,which results in phosphorus unavailable to plants.The dynamics of the entire fixation period can be described by Elovich equation.For reducing the amount of phosphorus fixed,an efficient way is to reduce the concentration of phosphorus in soils.By using the fixation data from the red soil in Shenxian(in Zhejiang province,China),together with the research data on the phosphorus uptake of cole,the release,the fixation and the plants uptake of phosphorus are quantitatively analyzed.The calculation result based on the established mathematical model indicates that the consumption amount of fertilizer can be greatly reduced and utilization efficiency can be increased by fertilizing the mixed DAP and controlled released DAP,compared with that by fertilizing DAP only.
Knowledge and Compliance Regarding Standard Precautions among Nursing Students at Universiti Sains Malaysia

Background: Standard precautions (SP) are important in protecting both patients and healthcare professionals from occupational exposure as well as ensure patient safety. This study aimed to compare the knowledge and compliance regarding SP among diploma and degree nursing students at Universiti Sains Malaysia (USM). Methods: A cross-sectional study has been conducted among 134 nursing students using self-administered questionnaires. Respondents were recruited using a simple random sampling method. The data were analyzed by SPSS version 24 using descriptive and Spearman’s Rank-Order test. Results: The study showed that diploma and degree nursing students had good knowledge regarding SP (mean of 14.7±2.5 and 15.4 ± 2.4) and a high compliance level of SP (mean of 3.6 ± 0.3 and 3.7 ± 0.2 respectively). Washes hand immediately after contacting any blood, body fluid, secretion, excretion, and dirty substances has the highest degree of compliance among diploma nursing students, while washes hands when comes in different contact with different patients has the highest degree of compliance among bachelor degree nursing. Wear protective eye patch or google when performing operations/procedures that might induce spraying of blood, body fluids, secretions, and excretions was the lowest degree of compliance among both bachelor degree and diploma nursing students. There was no significant correlation between the level of knowledge and compliance with SP (p= 0.23) but there is a significant correlation between the duration of practical training and compliance with SP (p=0.02). Conclusion: Nursing students in USM had good knowledge and high compliance regarding SP. Knowledge did not influence compliance with SP but duration of practical training session did influence compliance with SP.
CPFT : uma proposta de processo adaptável para testes funcionais utilizando crowdsourcing

A area de testes de software vem tornando-se cada vez mais relevante, devido a crescente necessidade de ampliar a confiabilidade do software. Apesar da importância, ha pouca utilizacao de testes nas empresas de pequeno porte, em que a demanda de trabalho para um testador e variavel. Este trabalho apresenta a construcao de um processo para a execucao de testes funcionais utilizando crowdsourcing. O desenvolvimento do trabalho ocorreu em quatro etapas: Na primeira etapa realizou-se o estudo de abordagens de teste, bem como se investigou o uso do crowdsourcing para a realizacao de teste de software. A segunda etapa envolveu a imersao em uma empresa de desenvolvimento de software, onde realizou-se a implantacao do processo de teste de Sommerville, buscando identificar quais atividades do processo poderiam ser realizadas utilizando-se o crowdsourcing. A terceira etapa envolveu a modelagem do processo de teste. Buscou-se estabelecer uma estrutura adaptavel, que permita a integracao ao processo de desenvolvimento de software que a empresa ja utiliza. Alem disso, o processo tambem e adaptavel quanto aos artefatos, podendo a empresa adequa-los aos artefatos que ja utiliza, ou substitui-los por ferramentas ou softwares. O processo e composto por tres fases: Pre-crowd, na qual ocorre o planejamento e elaboracao dos casos de teste; Crowd, que e responsavel pela disponibilizacao e execucao das tarefas de teste e; Pos-crowd, que envolve a avaliacao do resultado reportado a cada tarefa de teste e avaliacao/registro das falhas identificadas. A ultima etapa envolveu a avaliacao do processo, onde optou-se pela abordagem de estudo de caso. O estudo de caso realizado e do tipo descritivo e integrado, composto por duas unidades de analise, cada uma relativa a uma empresa de desenvolvimento de Software da cidade de Passo Fundo. Estabeleceu-se quinze proposicoes, que foram avaliadas com os dados coletados a partir da execucao do processo em cada unidade de analise. Destas, nove foram confirmadas, cinco permaneceram inconclusivas e uma foi refutada. A analise dos resultados obtida com o estudo de caso evidencia a viabilidade do processo de teste proposto, e aponta questoes que permanecem inconclusivas
A review on pharmacological activities and anti-microbial properties of Nigella sativa and isolated Thymoquinone

Nigella sativa has been marked as precious medicinal herb consisting various bioactive compounds including Thymoquinone and very strengthen evidences can be found in literature in this regard. Nigella sativa has popularized as a miracle medicinal herb against pathogenic microorganisms including human infected deleterious viral species such as Human Immunodeficiency Virus (HIV) and Hepatitis C Virus (HCV). Recent animal studies have proved that, Nigella sativa seed extract can apply against virus species including Murine Cytomegalovirus (MCMV), Papaya Ring Spot Virus, Avian influenza (H9N2), Newcastle disease virus (NDV), Peste des Petits Ruminants (PPR) Virus. It is important to focus on Thymoquinone as main bioactive compound of the Nigella sativa. Among them, anti-cancer effect, cardiovascular effects, gastro-protective effect, anti-diabetic activity and free radicle scavenging activities are the most beneficial effects revealed in recent research studies. Hence, more discreet investigations required for the pharmacological actions of bioactive compounds of the Nigella sativa specially for the drug development.
Job and Workers Flows in Europe and the US: Speci…c Skills or Employment Protection?

There is more resistance to layos in continental Europe than in the U.S. At the same time, there is some evidence that employed European workers are more productive than their American counterparts. We reconcile these two facts by proposing that some institutions, such as Employment Protection Legislation (EPL), induce workers to invest in and develop job speci…c skills, making them more productive and leading to costly displacement as these types of skills are lost upon separation from the employer. It is also well established that mobility patterns - ‡ows in and out of unemployment or even movements from job to job, are reduced in continental Europe relative to the U.S. The possibility to invest in skill im- provement introduces a complementarity between EPL and the investment decision: more stable matches increase the incentive to accumulate speci…c skills; but also more productive matches are broken less frequently; hence there is a "multiplier"eect arising from this com- plementarity. To quantitatively assess all these propositions, we built a tractable asymmetric information matching model featuring all types of transitions out of employment: layos, quits to unemployment and job-to-job transitions. We …nd that EPL does induce workers to invest more in human capital and may help explain greater resistance to layos in Europe. We …nd that ‡ows out of employment are indeed reduced by EPL. However, allowing for skill investment does not generate any strong multiplier due to the fact several new eects are at play keeping unemployment duration at a low level and thus putting downward pressure on the multiplier. The conclusion of all this may be that EPL matters for explaining specializa- tion and low movements out of jobs, but that low movements out of unemployment may be better explained by other institutions such as unemployment bene…ts.
Supercritical ﬂuid extractive fractionation: Study of the antioxidant activities of Panax ginseng

ABSTRACT This study aimed to investigate the contents and the antioxidant activities of various fractions from ethanol extract of the root powder of Panax ginseng C. A. Meyer using supercritical carbon dioxide (SC-CO2) fractionation technology. Results showed that the DPPH (1,1-diphenyl-2-picrylhydrazyl) radicals scavenging activity was higher in the residue and Fraction 1 compared with that in the extract. Increasing amounts of total phenolic compounds, total polysaccharides, and saponins were strongly correlated with a higher antioxidant capacity. SC-CO2 extractive fractionation technology could effectively fractionate the bioactive ingredients from Panax ginseng C. A. Meyer and increase the antioxidant activities of its fractions.
Quinoline alkaloids from the heartwood of Balfourodendron riedelianum

The principal alkaloid of Balfourodendron riedelianum (Rutaceae) has been isolated and identified as (+)-ribaline (1b). The heartwood also contains minor amounts of (±)-ribaline and of two new alkaloids, identified as (+)-ribalinidine (2b) and (+)-2-(1'-hydroxy-1'-methylethyl)-2,3-dihydrofuro-[2,3-b]quinolin-6-ol [(+)-riedelianine] (4) by spectroscopic and X-ray crystallographic measurements.