Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular models for drug permeation across phospholipid membranes

Im Rahmen dieser Arbeit wurde die Permeation von kleinen Wirkstoffmolekulen durch ein Membranmodell auf molekularer Ebene anhand von Molekuldynamik (MD)-Simulationen untersucht. In einem ersten Schritt wurde ein realistisches Modell fur eine typische biologische Membran entwickelt. Da reine Phospholipidmembranen einfache aber aufschlussreiche Modellsysteme liefern, wurde eine Phospholipid-Doppelschicht bestehend aus einem einzigen Phospholipid-Typ (Dipalmitoylphosphatidylcholin oder DPPC) in dem biologisch relevanten flussig-kristallinen Zustand simuliert. DPPC wurde auf Grund seiner Verbreitung in Plasmamembranen von Saugetieren und der zahlreichen veroffentlichten experimentellen Daten uber Phosphatidylsysteme ausgewahlt. Die simulierte DPPC-Membran besteht aus 128 Phospholipiden (64 pro Schicht) und ca. 4000 Wassermolekulen. Zunachst wurde eine umfangreiche Reihe von MD-Simulationen unternommen, in denen die Methodik systematisch variiert wurde. Simulationsbedingungen, wie zum Beispiel die Behandlung der weitreichenden elektrostatischen Wechselwirkungen, die Anpassung des Drucks in dem Simulationskasten oder die Grose des Zeitschritts, haben einen bedeutenden Einfluss auf die Eigenschaften des simulierten Systems. Vor- und Nachteile unterschiedlicher Simulationsmethoden konnten herausgestellt werden und optimale Bedingungen fur die Simulation von Phosphatidylcholin-Doppelschichten wurden abgeleitet. Ein stabiles equilibriertes DPPC-System wurde schlieslich generiert. Strukturelle und dynamische Eigenschaften dieser Membran wurden bestimmt, und das Membranmodell wurde durch Vergleich mit experimentellen Daten validiert. Besonders berucksichtigt wurden Eigenschaften wie Membrandichte, Ordnungsgrad der Kohlenwasserstoffketten oder Beweglichkeit der Lipide, die eine wichtige Rolle in Permeationsprozessen spielen. Eine gute Ubereinstimmung mit Experimenten wurde in vieler Hinsicht gefunden. In einem zweiten Schritt wurde der Permeationsprozess von einem Zucker (Methylglucose), einem Polyalkohol (Mannitol) und einem Wirkstoff (Salicylsaure) durch die DPPC-Membran untersucht. Permeationsprozesse sind aber zu langsam fur die Zeitskala der MD-Technik und konnen nicht direkt verfolgt werden. Zuerst wurden "equilibrium MD simulations" durchgefuhrt, um die Verteilung der adsorbierten Stoffen innerhalb der Membran aufzuklaren. "Non-equilibrium MD simulations", basierend auf der so genannten "umbrella sampling" Methode, wurden angeschlossen, um die Energiebarriere, die sich aus der Uberfuhrung des Stoffes von der Wasserphase in das Membraninnere ergibt, zu bestimmen. Dieser Energiebetrag konnte in der richtigen Grosenordnung wiedergegeben werden.
Estudo do processo de desidratação osmotica e secagem de nectarian (Prunus persica).

Neste trabalho estudou-se o processo combinado de desidratacao osmotica seguido de secagem convencional a ar. O processo de desidratacao osmotica foi realizado utilizando-se solucoes de sacarose e glicose de milho, em diferentes concentracoes e temperaturas. O processo osmotico foi delineado de acordo com um planejamento experimental completo (23), tendo como fatores a temperatura e a concentracao da solucao desidratante e o tempo de imersao, onde objetivou-se como resposta uma maxima perda de agua com uma minima incorporacao de soluto. Na etapa de secagem foi feito um estudo tendo como variaveis a velocidade e a temperatura do ar, a fim de avaliar a influencia dessas variaveis na cinetica de secagem da fruta in natura e pre-tratadas osmoticamente. Estudou-se tambem o fenomeno do encolhimento durante o processo de secagem. O produto final foi avaliado atraves de determinacoes de carotenoides, atividade de agua e analise sensorial. Abstract
A classical reactive potential for molecular clusters of sulphuric acid and water

ABSTRACT We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has been developed in order to study the properties of molecular clusters of these species, which are thought to be relevant to atmospheric aerosol nucleation. The particle swarm optimisation method has been used to fit the parameters of the EVB model to density functional theory (DFT) calculations. Features of the parametrised model and DFT data are compared and found to be in satisfactory agreement. In particular, it is found that a single sulphuric acid molecule will donate a proton when clustered with four water molecules at 300 K and that this threshold is temperature dependent.
Comparing Competing Systems: An Extension of the Information Systems Continuance Model

Although individual adoption and use of a single system has been examined extensively, little is known about how people evaluate and compare competing systems. In this paper, we discuss and test three alternative models underlying user comparison of competing systems: separate, crossover effect, and relative comparison processes. The separate comparison process proposes that users develop separate cognitive, affective, and conative evaluations toward each system, and the between-system comparison only occurs at the point of choosing a preferred system. The crossover effect comparison process posits that users not only perform separate evaluations for each system, but also consider the competitive effects when proceeding across cognitive, affective, and conative evaluation stages. In contrast, the relative comparison process postulates that users directly compare competing systems within each of the cognitive, affective, and conative evaluation stages. Based on the IS continuance model, we tested each of these three models using data collected from users of two competing instant messaging systems. Our results showed that the relative comparison process is the most parsimonious and the best model in terms of explaining the mechanisms underlying the comparison of system use by individuals. Theoretical and practical implications are discussed.
Heterosis for Earliness, Yield and Quality Traits in Urdbean (Vigna mungo (L.) Hepper)

An investigation was carried out on nine parents and their 36 F1’s obtained through a diallel crossing system to generate information regarding the relative heterosis, heterobeltiosis and standard heterosis. The population was laid out in CRBD with three replications, in kharif 2017 under Palampur (H.P.) conditions. Palampur-93 × KU-553, Palampur-93 × IC-413304, Palampur-93 × HPBU-124, Him Mash-1 × DKU-98, HPBU-111 × KU-553, DU-1 × IC-413304, DU-1 × IC-281994, DKU-98 × IC-413304 and DK-98 × IC-281994 surpassed the standard variety Palampur-93 for earliness by exhibiting high significant negative heterosis for days to flower initiation, days to 50 per cent flowering and days to 75 per cent maturity. HPBU-111 × KU-553 and DU-1 × IC-413304 had standard heterosis for maximum number of traits along with seed yield. HPBU-124 × KU-553, HPBU-124 × DU-1, HPBU-111 × IC-281994, DU-1 × KU-553, DU-1 × DKU-98, KU-553 × IC-413304 and DKU-98 × IC-281994 exhibited standard heterosis for more than three traits. High heterobeltiosis obtained for all the traits indicated the role of non-additive gene action in their inheritance.
EXOPOLYSACCHARIDE PRODUCTION AND ITS BIOACTIVITIES OF THE EDIBLE PLEUROTUS OSTREATUS IN SUBMERGED CULTURE

Submerged cultures were used to study the influence of various carbon sources on the mycelial biomass and exopolysaccharide production of Pleurotus ostreatus. The antimicrobial and antioxidant activity of the exopolysaccharide were also determined. The yield of mycelial biomass of 7.06 g/l, 5.12 g/l, 4.66 g/l, and 2.96 g/l was obtained by utilization of maltose, glucose, lactose and starch as a carbon source, respectively. Furthermore, in the medium containing maltose, lactose, glucose, and starch produce 100.05 mg/l, 97.73 mg/l, 78.63 mg/l, and 70.45 mg/l of exopolysaccharide, respectively. The assay of antimicrobial and antioxidant activity showed that the exopolysaccharide is more active to inhibit the growth of B. subtilis rather than those of E. coli and S. cerevisiae. Furthermore, the exopolysaccharide was also indicated to have antioxidant activity. Key words: Pleurotus ostreatus, exopolysaccharide, antimicrobial activity, antioxidant activity
Comparative studies of physical characteristics of raw and modified sawdust for their use as adsorbents for removal of acid dye

The present paper aims to investigate the physical characteristics of sawdust relative to its use as an adsorbent for removal of an acid dye (Orange G) from aqueous solutions. The raw sawdust was sieved to have a uniform size and was activated by sulphuric acid by refluxing the content at 60 oC for 4 h. Surface morphology and surface functional groups of both raw and modified sawdust samples were investigated by Scanning Electron Microscope (SEM), Energy Dispersive X-ray Analysis (EDX), Fourier Transformation Infrared (FTIR), and elemental analysis. All these analyses displayed significant change in the structure of the sawdust. The data obtained from batch adsorption experiments for the removal of the selected dye confirmed that adsorption characteristics of the modified sawdust were better than those of raw sawdust.
Basic Data of Plasma Physics: The Fundamental Data on Electrical Discharges in Gases

Contents: Elastic-Collision Cross Sections. Probability of Elastic Collisions between Electrons and Gas Atoms. Probability of Elastic Collisions for Ions with Gas Atoms. Charge-Transfer Cross Sections. Mobility and Diffusion. Electron Mobility. Diffusion. Average Energy of Electrons. Ion Mobility. Mobility of Negative Ions. Ambipolar Diffusion. Inelastic Collisions of Electrons. Probability of Excitation. Ionization. The First Ionization Coefficient. Electron Attachment and Electron Detachment. Electron Attachment. Electron Detachment. Recombination. Secondary Electron Emission. Sputtering. Dc Breakdown. High-Frequency Breakdown.
Formulation and characterisation of nanosuspensions of BCS class II and IV drugs by combinative method

Drug nanocrystals are known to increase the solubility of Biopharmaceutics Classification System (BCS) class II and IV drugs. SmartCrystals are the second generation nanocrystals with particle size of less than 100 nm and increased the stability and solubility of drug and drug product. The combinative methods adopted for the preparation of SmartCrystals are reported to shorten the processing time to reduce the particle size of the drug. This study was carried out with the aim to prepare nanosuspensions of aprepitant and ibuprofen using two pretreatment methods, precipitation and ball milling in a combination of high-pressure homogenisation (HPH). Ball milling and precipitation resulted in nanosuspensions having a particle size less than 1 µ, which were subjected to high HPH. HPH further led to a reduction in the particle size. However, the precipitation method failed to reduce the size of ibuprofen particles to 1 µ.
Vacuum ultraviolet reflectance and electron energy loss spectra of

Normal incidence light reflection measurements have been performed for single crystals over the wide energy region from 0.4 to 35 eV. The dielectric functions and optical constants are evaluated from the reflectance spectrum by the Kramers-Kronig transformation technique. The experimental electron energy loss spectrum is in reasonable agreement with the energy loss function calculated from the dielectric functions. In comparison of the dielectric functions with joint density of states, the peaks in the energy region from 3 to 8 eV are mainly attributed to the transition from O 2p to Ti 3d orbitals, and those from 8 to 15 eV are assigned to the transitions from O 2p to Ti 3d, Ca 4s and Ti 4s orbitals.
The effect of age and heat term and duration on magnesium content in mares' milk

Milk composition changes during lactation. The growth rate of foals depends on these changes, which could be connected to the physiological state of the mares. The aim of this study was to evaluate the effect of Arabian mares’ age and their heat term and length on the magnesium level in the milk. The research was carried out on 30 Arabian mares. It was confirmed that the magnesium concentration decreased during the 30-days’ lactation, especially from the 4 th to 12 th day after parturition. Older mares produced milk with the significantly higher level of magnesium. Also the heat term influenced Mg concentration – mares with earlier heat produced milk with the lowest magnesium content. Mares which were 4 to 7 days on heat produced milk with the highest level of magnesium.
Smurf2 Induces Ubiquitin-dependent Degradation of Smurf1 to Prevent Migration of Breast Cancer Cells*

Ubiquitin-dependent protein degradation is involved in various biological processes, and accumulating evidence suggests that E3 ubiquitin ligases play important roles in cancer development. Smad ubiquitin regulatory factor 1 (Smurf1) and Smurf2 are E3 ubiquitin ligases, which suppress transforming growth factor-β (TGF-β) family signaling through degradation of Smads and receptors for TGF-β and bone morphogenetic proteins. In addition, Smurf1 has been reported to promote RhoA ubiquitination and degradation and regulate cell motility, suggesting the involvement of Smurf1 in cancer progression. However, the regulation and biological function of Smurf1 and Smurf2 in cancer development remain to be elucidated. In the present study, we show the post-translational regulation of Smurf1 by Smurf2 and the functional differences between Smurf1 and Smurf2 in the progression of breast cancer cells. Smurf2 interacted with Smurf1 and induced its ubiquitination and degradation, whereas Smurf1 failed to induce degradation of Smurf2. Knockdown of Smurf2 in human breast cancer MDA-MB-231 cells resulted in increases in the levels of Smurf1 protein, and enhancement of cell migration in vitro and bone metastasis in vivo. Of note, knockdown of Smurf1, but not of Smurf2, enhanced TGF-β signaling in MDA-MB-231 cells, suggesting that increased an protein level of Smurf1 offsets the effect of Smurf2 knockdown on TGF-β signaling. These results indicate that two related E3 ubiquitin ligases, Smurf1 and Smurf2, act in the same direction in TGF-β family signaling but play opposite roles in cell migration.
Quality and yield of the Cucumis sativus var. Jawell crop under two pest control systems in the Sonoran desert, Mexico

Objective: To compare a commercial pest control program vs a biological pest control program in cucumber (Cucumis sativus var. Jawell) cultivation, evaluating quality and production standards. Design/methodology/approach: The study was carried out in high-tech glass greenhouses, under a cooling system with damp walls and extractors, heating by irradiation, and automated irrigation. Two treatments were evaluated: biological pest control in area A and a commercial control program in area B, both in Persian cucumber (Cucumis sativus) of the Jawell variety; each area of 160 m, separately, and 41,600 plants for each area. For biological control, the mite (Amblyseius swirskii) was released for the control of thrips; the wasp (Aphidius colemani) was released for aphid control; the mites (Phytoseiulus persimilis) and (Amblyseius californicus) for red spider control and application of the entomopathogenic nematode (Steinernema fetiae). The chemical control was in accordance with COFEPRIS (2019). The variables were fruit quality total production and incidence of pests in a completely randomized experimental design, and the t-student statistical test and Mann-Whitney test were done for the variables weight quality and loss (P0.05). A correlation was made between the incidence of thrips (Thrips tabaci) and the incidence of biological control. Results: The biological control method was just as efficient as the chemical control method, in variables such as fruit weight, number of boxes obtained of quality cucumber, and incidence of pests and their biological control. Study limitations/implications: It is important to perform more studies under field conditions where biotic and abiotic factors are different and in other regions, in addition to testing other registered biological products. Findings/conclusions: Biological and chemical control are complementary, an integrated control would help to slowly adapt a company for a subsequent application of biological control, easing regularization and certification procedures that involve the use of chemicals. A more continuous release of A. swirskii is proposed and distributed during the cultivation
Aflatoxin Determination in Black Tea (CamelliaSinensis) – Status and Development of a Protocol.

Aflatoxins, toxic mold metabolites, are naturally contaminants of food and have been reported on tea (Camellia sinensis), but there are no validated methods published for its determination.Amethod has been standardized incorporating Tween- 20, a nonionic surfactant in the extraction solvent, with use of an immunoaffinity column for cleanup followed by postcolumnphotochemical derivatization reversedphase high-performance liquid chromatography.Acceptable recoveries of 76–100% were observed when spiked with aflatoxins B1, B2, G1 and G2. Analysis of market samples of black tea showed the presence of aflatoxigenic molds in 25.9% of samples, and aflatoxin B1 was detected in one sample at a level of 19.2 mg/kg. Aflatoxin production was observed in tea samples artificially inoculated with the conidia of an aflatoxigenic strain of Aspergillus flavus.Major portion of the aflatoxins added to the tea leaves remains in the residue when boiled with water, and 30.6% gets partitioned into the filtrate,which is the component used to prepare the beverage.
Effect of dense phase carbon dioxide process on physicochemical properties and flavor compounds of orange juice.

Orange juice samples were treated in DPCD process under 40 Mpa at 55C within duration ranging from 10 to 60 min. Physicochemical characteristics and flavor compounds of DPCD-treated samples were detected and compared with those of orange juices freshly squeezed and thermally processed at 90C for 60 s. Particle size, consistency coefficient and a* value tended to become smaller as the DPCD treatment was prolonged. The proportion of the small particles increased greatly after DPCD treatment, indicating that the increase in cloud and stability of orange juice treated by DPCD should be primarily ascribed to the effect of homogenization by DPCD. The relative contents of ethyl butyrate and trans-2-hexenol decreased linearly after 10–60 min of DPCD treatment, their mathematical models with higher correlation coefficients (R2 = 0.968 and 0.804) and confidence interval (P < 0.05) indicating a good prediction for DPCD process, whereas the relative content of nonanal and citronellol after DPCD treatment increased, higher than that after thermal treatment or even higher than that in fresh juice. The Herschel–Bulkley model was best fit to the juice flow behavior. The consistency coefficient, K, and the flow behavior index, n, could be considered constants and time-independent properties within the first 30 min and the second 30 min, respectively, and the consistency coefficient in the second period was about 28% lower than that in the first period, which is significant for energy saving in commercial application of the juice DPCD process. PRACTICAL APPLICATIONS Orange juice is probably the most popular fruit juice worldwide. Commercial orange juice is thermally processed to inactivate PME and microorganisms. DPCD, a nonthermal processes, is attractive in expecting less quality degradation of food and better flavor, color, taste and nutrients retention. The cloud particles in orange juice impart its characteristic flavor, color and taste, and cloud stability is dependent on the stability of the colloids and the suspended particle size and charge. However, there was no report about effects of DPCD processing on juice particle size distribution, rheological properties and volatile components, which are greatly significant for the cloud stability and flavor of orange juice. We provided the above information in this study, which is useful for quality control of orange juice in industrial application.
The Effects of Production Cost on Dividend Payout in Kericho Tea Estates

In Kenya Tea sector is a major source of revenue to the government, however the relationship between cost and dividend payout in the Kenyan tea estates remains unclear. The therefore worked on establishing the effect. A descriptive research design approach was used and the target population comprised of all the 105 respondents for a target population of 300 in selected tea factories in the county. The questionnaire was personally administered and the validity of the study was ensured through critical review by the research supervisor. The analysis was performed using data derived from the financial statements of listed factories under KTDA during the most recent period. Ordinary Least Squares model was used to estimate the regression equation. The data was analyzed using regression with the help of statistical package for social sciences (S.P.S.S) computer software program version 21 and presented using a pie chart and tables. Permission was obtained from the management of the institution before questioning and interviewing occurred. Efforts were made to avail results of the interviews and other instruments for inspections by management of the institutions and officers were involved where there was need. The main value of the study was to identify how dividend policy affects performance of tea factories in the county.
Hydrogen-bonding-mediated structural stability and electrochemical performance of iron fluoride cathode materials

Numerous lithium ion battery cathode materials containing trace amounts of water accommodated in Li+ transportation tunnels have been experimentally synthesized. However, the impact of water on structural stability and electrochemical performance of cathode materials is still unclear. Here, the first-principles calculations combining thermodynamic analysis of LixFeF3·0.33H2O were performed to unravel the interaction mechanism among frameworks of FeF3, H2O, and Li+. The FeF3 framework structure distortion is mitigated by hydrogen bonding between isolated H2O and F− ions, bringing opposite effects on the stability of hydrogen bonding and instability of structural distortion. The hydrogen bonding strength of F−⋯H2O can be further mediated by the Li+-inserted amount, which indirectly results in a wide discharge voltage window of 2.2 to 3.6 V. The Li+ transportation barrier in cooperative mode is also tuned by the flexible hydrogen bonding strength due to different occupied positions. Li0.66FeF3·0.33H2O is determined as the most stable species and more Li+ insertion directly leads to the conversion reaction FeF63− → FeF4− + 2F−. Therefore, stabilizing Fe–F bonds and reducing octahedral chain distortion are important to improve the electrochemical performance of FeF3 cathode materials with water.