bluuebunny/crossref_metadata_2025_split huggingface dataset:
Robust Bayesian nonlinear mixed‐effects modeling of time to positivity in tuberculosis trials
Authors: Burger Divan Aristo , Schall Robert , Chen Ding‐Geng 
Published: July 2018

Early phase 2 tuberculosis (TB) trials are conducted to characterize the early bactericidal activity (EBA) of anti‐TB drugs. The EBA of anti‐TB drugs has conventionally been calculated as the rate of decline in colony forming unit (CFU) count during the first 14 days of treatment. The measurement of CFU count, however, is expensive and prone to contamination. Alternatively to CFU count, time to positivity (TTP), which is a potential biomarker for long‐term efficacy of anti‐TB drugs, can be used to characterize EBA. The current Bayesian nonlinear mixed‐effects (NLME) regression model for TTP data, however, lacks robustness to gross outliers that often are present in the data. The conventional way of handling such outliers involves their identification by visual inspection and subsequent exclusion from the analysis. However, this process can be questioned because of its subjective nature. For this reason, we fitted robust versions of the Bayesian nonlinear mixed‐effects regression model to a wide range of TTP datasets. The performance of the explored models was assessed through model comparison statistics and a simulation study. We conclude that fitting a robust model to TTP data obviates the need for explicit identification and subsequent “deletion” of outliers but ensures that gross outliers exert no undue influence on model fits. We recommend that the current practice of fitting conventional normal theory models be abandoned in favor of fitting robust models to TTP data.
Pinosylvin enhances leukemia cell death via down‐regulation of AMPKα expression
Authors: Song Jina , Seo Youngsik , Park Heonyong 
Published: July 2018

Resveratrol at high concentrations (50–100 μmol/L) is known to induce cell death in leukemia cells. Here, we investigated whether pinosylvin, a resveratrol analogue, induced cell death in leukemia cells. Cell death was found to be markedly elevated by 50‐ to 100‐μmol/L pinosylvin in THP‐1 and U937 cells. It was also shown that pinosylvin induced caspase‐3 activation, flip‐flop of phosphatidylserine, LC3‐II accumulation, LC3 puncta, and p62 degradation in both THP‐1 and U937 cells. These data indicate that pinosylvin‐induced cell death may occur through apoptosis and autophagy. In addition, we showed that pinosylvin down‐regulates AMP‐activated protein kinase α1 (AMPKα1) in leukemia cells. Therefore, we correlated AMPKα1 down‐regulation and leukemia cell death. AMPKα1 inhibition appeared to decrease pinosylvin‐induced apoptosis and autophagy in leukemia cells, implying that AMPK is a key regulator of leukemia cell death. Moreover, we found that both pinosylvin‐induced autophagy and apoptotic progress were reduced in AMPKα1‐overexpressed leukemia cells, when compared with vector‐transfected cells. Cell death was elevated by AMPKα1 overexpression, whereas pinosylvin‐induced cell death was markedly decreased by caspase‐3 inhibitors or autophagy inhibitors. These results suggest that pinosylvin‐induced depletion of AMPKα1 enhances cell death via apoptosis and autophagy in leukemia cells.
Flood energy dissipation in anabranching channels
Authors: Entwistle Neil , Heritage George , Milan David 
Published: July 2018

AbstractThis study examines the character of developing anabranched channel networks on the River Wear, north England, using metre‐scale aerial LiDAR. DSM‐DTM interpretation reveals a well‐developed vegetation structure and a locally diverse terrain, dominated by an interlinked channel network split by low‐elevation depositional areas with the gross morphology of the reach resembling that of a strongly active meandering/wandering channel suggesting that an anabranching network may develop within systems that were initially active meandering and wandering, evolving in line with floodplain vegetative succession. Utilization of the LiDAR DEM in the hydrological component of the CAESAR‐Lisflood (version 1.4) morphodynamic model has generated local hydraulic variable estimates through the anabranched reaches for a range of flows. These data clearly demonstrate how elevated flows are transferred out of the primary channel and distributed along the interconnected secondary channel network, creating a diverse set of hydraulic environments. Areas between the channels rapidly become inundated as flows increase, dissipating flow energy. Shear stress estimates throughout the study site reveal a generally reduced ability to mobilize sediments and erode channel margins, in comparison with a single‐thread reach immediately downstream. Anabranched secondary channels appear to operate in disequilibrium and act predominantly as aggradational zones, although with some evidence of scour at channel bifurcation and confluence points. It would appear that the topographic character of anabranching sites efficiently manages flood flow energy, activating secondary channels and low‐elevation areas to distribute flood flows. These findings contrast with the hydraulic data from an adjacent single‐thread reach, characterized by flood flows concentrated in‐channel creating a high erosive potential. We propose that anabranching rivers could play an important role in natural flood and sediment management in many U.K. river systems.
Mixed Anhydrides of Nucleotides and Amino Acids Give Dipeptides: A Model System for Studying the Origin of the Genetic Code?
Authors: Wang Tao , Zhang Pengbo , Hu Gaobo , Gao Yuzhen , Wu Yile , Xu Pengxiang , Liu Yan , Zhao Yufen 
Published: July 2018

AbstractThe genetic code recognition system in modern ribosome is a very complicated system and it is not easy to touch the core of the problem. We built up a simplified chemical model which only consists of phosphorous compounds, silylated amino acids and silylated nucleosides to study the origin of the genetic code. It was found that the yields of the “translation products”, namely dipeptides, for each of the six amino acids (Phe, Trp, Tyr, His, Val and Leu) behaved differently with the presence of different nucleosides. The proposed mechanism involves a five‐membered cyclic pentacoordinated nucleoside‐phosphoric acid‐amino acid anhydride (NPA) as a key intermediate. This reaction mechanism could explain why nucleosides may have affected the synthesis of dipeptides in processes that eventually led to translation and the genetic code.
Novel Benzylic Substituted Imidazolinium, Tetrahydropyrimidinium and Tetrahydrodiazepinium Salts: Potent Carbonic Anhydrase and Acetylcholinesterase Inhibitors
Authors: Yiğit Beyhan , Yiğit Murat , Barut Celepci Duygu , Gök Yetkin , Aktaş Aydın , Aygün Muhittin , Taslimi Parham , Gülçin İlhami 
Published: July 2018

AbstractThe new imidazolinium, tetrahydropyrimidinium and tetrahydrodiazepinium salts were synthesized in good yield by the reaction of the corresponding N,N’‐dialkylalkanediamine with triethyl orthoformate in the presence of ammonium chloride. All of the compounds were obtained, and spectroscopically characterized. The crystal structure for the 1,3‐bis(4‐benzyloxy‐3‐methoxybenzyl)‐3,4,5,6‐tetrahydropyrimidinium chloride (5 g) was determined by single‐crystal X‐ray diffraction. The biological properties of all novel compounds were tested and the influence of ring size and benzylic N‐substituents on the biological activities were examined. Also, they were found as effective inhibitors against cytosolic carbonic anhydrase I and II isoforms (hCA I and II), and acetylcholinesterase (AChE) enzyme. Among these compounds, 1,3‐bis(4‐(1‐piperidinyl)benzyl)‐3,4,5,6‐tetrahydropyrimidinium chloride (5 f) demonstrated the the best inhibition effects against hCA I, 1,3‐bis(4‐benzyloxy‐3‐methoxybenzyl)‐3,4,5,6‐tetrahydropyrimidinium chloride (5 g) demonstrated the the best inhibition effects against cytosolic hCA II isoenzyme. On the other hand, 1,3‐Bis(4‐methylthiobenzyl)‐3,4,5,6‐tetrahydropyrimidinium chloride, (5e) demonstrated the the best inhibition effects against AChE enzyme.
Dithiophosphorus‐Palladium Complexes as a Catalyst in the Heck Reaction via Pd(II)/Pd(IV) Catalytic Cycle: A Combined Experimental and Computational Study
Authors: Gholivand Khodayar , Salami Rasoul , Rastegar Somayeh F. , Roe S. Mark 
Published: July 2018

AbstractThe palladium‐catalyzed Heck reaction is the most effective method for vinylation of unsaturated halides. Here, new thermally stable palladium(II) complexes {(4OMe−Ph) RPS2}2Pd [R= C5H11NH (1); R= CH3CH2NHCH3 (2); R=OCH3 (3)] were readily synthesized in a high yield by the reaction of PdCl2 with dithiophosphorus ligands. The molecular structures of 1 and 2 were determined by means of X‐ray diffraction analysis. The catalytic activity of all complexes was evaluated in Heck reaction. The results revealed that the complexes are highly active catalysts in coupling of aryl bromides with styrene. The Hammett plot of the competition experiments of various aryl bromides with styrene, catalyzed by the complexes, displayed very good linear correlation with a positive slope (ρ) within a range of 3.99‐4.39 for 1–3. The absence of any decomposition signs together with negative Hg‐poisoning tests indicated that the liberation of Pd(0) species in the catalytic cycle is unlikely. So, it was supposed that the palladium(II)‐catalyzed Heck reaction might not proceed via classical Pd(0)/Pd(II) catalytic cycle. To find the most probable mechanism, density functional theory calculations were performed and the predicted data compared with the experimental results. Upon the obtained results, the Pd(II)/Pd(IV) catalytic cycle was proposed as the most plausible mechanism. The overall free energy profile showed that the first step of the mechanism (oxidative addition) with a free energy barrier of 33.8 kcal/mol involves the highest energy barrier and can be considered as the rate determining step of the mechanism.
Photo/Electrocatalytic Properties of Nanocrystalline ZnO and La–Doped ZnO: Combined DFT Fundamental Semiconducting Properties and Experimental Study
Authors: Ahsaine Hassan Ait , Slassi Amine , Naciri Yassin , Chennah Ahmed , Jaramillo‐Páez Cesar , Anfar Zakaria , Zbair Mohamed , Benlhachemi Abdeljalil , Navío Jose Antonio 
Published: July 2018

AbstractThis work reports the synthesis of nanocrystalline ZnO and 5% La‐doped ZnO (La/ZnO) materials for photo/electrocatalytic degradation of Rhodamine B. The samples were characterized by X‐Ray diffraction, scanning and transmission electron microscopy, X‐Ray photoelectron spectroscopy and diffuse reflectance spectra. The effect of La doping on electronic structure was investigated using density functional theory calculations (DFT), La‐doped ZnO showed an n‐type metallic nature compared to pristine ZnO and La doping creates occupied states within the band gap edge. Under UV light, La/ZnO showed higher kinetic constant and efficiency than ZnO. A possible mechanism was elaborated on the basis of DFT and active trapping measurements. Different initial Rhodamine B concentration were studied to assess the electro‐oxidation of RhB. The electrochemical degradation of RhB over La/ZnO spindles electrode was pronounced with three time's high kinetic constant. The superior electro/photoactivity of La/ZnO was due to its unique morphology, high charge separation of the charge carriers and higher conductivity induced by La‐doping (intermediary levels). Superoxide ions and holes were the main active species for the photodegradation. Whereas, synergetic effect of hydroxyl radicals and hypochlorite ions were responsible of the high RhB electrocatalytic degradation.
Organocatalytic Asymmetric Cascade Reactions Based on Gamma‐Nitro Carbonyl Compound
Authors: Li Xiang , Guo Li , Peng Cheng , Han Bo 
Published: July 2018

AbstractThe significant advancements in asymmetric organocascade reactions have been accomplished during the past decades, paving the way to the efficient and stereoselective construction of structurally complex scaffolds from simple and readily available starting materials. Nitro‐containing cyclic compounds have become a privileged molecular library given their broad and promising activities in various therapeutic areas. In various approaches to build these valuable scaffolds, the utility of γ‐nitrocarbonyl intermediates is one of the most efficient approaches due to its high efficiency, reliability and versatility. The strategies and catalyst systems described here highlight recent advances in the enantioselective synthesis of nitro‐containing cyclic molecules via organocascade strategies based on γ‐nitrocarbonyl intermediates. Various organocatalysts with distinct activation modes have found application in providing these sophisticated compounds. This review is organized according to the types of organocatalyst. These methods are of importance for the construction of complex chiral cyclic frameworks and the design of new pharmaceutical compounds. We believe that compounds based on nitro‐containing cyclic skeletons have the potential to provide novel therapeutic agents and useful biological tools.
Analysis of the long‐time climate data series for Turin and assessment of the city's urban heat island
Authors: Garzena Diego , Acquaotta Fiorella , Fratianni Simona 
Published: July 2018

AbstractIn this article, we study the historical temperature and precipitation series for Turin and investigate the origins and effects of the city's urban heat island. The data under study are part of some of the longest meteorological data series for the whole of Italy. The findings detailed here are the result of historical research and the retrieval of data regarding climate parameters and associated metadata. We performed quality control assessments and used a homogenisation process to remove possible errors which may have occurred in the recording of the data. We also analysed changes and trends in climate and climatic index data for a 147‐year period (1870–2016), and compared thermometric data from four rural stations with the Turin series to evaluate the urban heat island effect. Finally, we assessed a number of empirical models based on the number of inhabitants, the extent of urban growth and the increase in private and public transport usage in Turin to identify the urban heat island's evolution.
Higher order couple stress theory of plates and shells
Authors: Zozulya V. V. 
Published: July 2018

AbstractNew higher order models of the couple stress plates and shells have been developed here. The 3‐D equations of the linear couple stress elasticity have been presented in an orthogonal system of coordinates. For the creation of 2‐D models of plates and shells the curvilinear system of coordinates related to the middle surface of the shell has been used along with a special hypothesis based on assumptions that consider the fact that the considered plates and shells are thin. Higher order theory is based on the expansion of the 3‐D equations of the linear couple stress theory of elasticity into Fourier series in terms of Legendre polynomials. The stress and strain tensors, as well as vectors of displacements and rotation have been expanded into Fourier series in terms of Legendre polynomials with respect to thickness. Thereby, all equations of the linear couple stress theory of elasticity (including generalized Hooke's law) have been transformed to the corresponding equations for the Legendre polynomials coefficients. Then, in the same way as in the classical theory of elasticity, a system of differential equations in terms of displacements with boundary conditions for the Legendre polynomials coefficients has been obtained. All equations for higher order theory of the couple stress plates in Cartesian and polar coordinates as well as for cylindrical and spherical shells in coordinates related to the shells geometry have been developed and presented here in detail. The obtained equations can be used for calculating the stress‐strain and for modelling thin walled structures in macro, micro and nano scale when considering micropolar couple stress and rotation effects.
Stability aspects in strain gradient theory of thermoelasticity with mass diffusion
Authors: Aouadi Moncef , Dhaba Amr Ramadan El , Ghaleb Ahmed F. 
Published: July 2018

AbstractThis article is concerned with a strain gradient theory for thermoelastic diffusion materials. The work is motivated by the recent interest in the study of gradient theories and increasing use of materials which possess thermal and mass diffusion variations. First, we establish the basic equations of the nonlinear strain gradient theory for thermoelastic diffusion materials. Then, we deduce the constitutive equations for isotropic chiral thermoelastic diffusion materials. With the help of the semigroup theory of linear operators, we prove the well‐posedness of the problem and the asymptotic behavior of the solutions. The exponential stability is proved for the one‐dimensional problem by a spectral method.
Genesis of the Sulfide Hosted Refractory Gold Occurrences within the Carbonaceous Metasedimentary Units of the Dalma Volcano-sedimentary Basin, North Singbhum Mobile Belt, Eastern India
Authors: Khatun Mousoma , Singh Sahendra 
Published: July 2018

Abstract
Paleo-Mesoproterozoic (1.0-2.4 Ga) north Singhbhum mobile belt (NSMB) is one of the prominent polymetallic mineral belt within the Singhbhum crustal province of eastern India lying between Chotanagpur gneissic complex (CGC) in the north and the Archaean Singhbhum craton (&gt;2.4 Ga) in the south. The study area is located along the northern fringe of Dalma volcano-sedimentary basin. Lithological variations, structure, metamorphism and tectonic setting indicate good prospect for regional gold exploration within this area. Extensive work by Geological Survey of India (GSI) within this basin reveals gold occurrences with its concentrations ranging from 0.1 to 4 ppm within the carbonaceous cherty quartzite. Gold mineralization within the area has been reported to be associated with quartz ± quartz carbonate vein either as disseminated gold or as refractory gold within the sulfides. A detailed study on the occurrence of refractory gold associated with carbonaceous cherty quartzite has not been carried out by any of the previous workers. The present work report the occurrence of refractory gold associated with sulfides within the carbonaceous host rocks. Detailed petrographic studies of the carbonaceous host rock reveal the presence of sulfides such as pyrrhotite, pyrite, chalcopyrite, arsenopyrite. EPMA studies of the host rocks indicate the presence of invisible gold within the sulfides varying in concentration from 100 to 1000 ppm. Total organic carbon (TOC), high resolution X-ray diffraction (HR-XRD) and Fourier transform infrared spectrometry (FTIR) analysis show the presence of organic carbon within the samples. Presence of organic carbon facilitates reducing environment required for gold mineralization within carbonaceous host rock in the study area.
A Reappraisal of Stratigraphy of Bagh Group of Rocks in Dhar District, Madhya Pradesh with an Outline of Origin of Nodularity of Nodular Limestone Formation
Authors: Ruidas Dhiren Kumar , Paul Sharmistha , Gangopadhyay Tapas Kumar 
Published: July 2018

Abstract
Upper Cretaceous Bagh Group of rocks in M.P. have been studied by many workers. Several stratigraphic successions have been proposed. It has resulted in controversies in terms of applicability, absence of characterization of contact surfaces, no mention of locality names where characteristic features are well visible. Hence a new stratigraphic succession has been proposed. Besides, the entire area is characterized by different types of nodularity at least in the lower part of carbonates. This worldwide unique characteristic has not been resolved earlier. The present authors have tried to explain the origin of this nodularity on the basis of adequate field evidences and came to the conclusion that overburden mechanical compaction produced by Lametas and Deccan Trap and subsequent chemical compaction are the ultimate cause of nodularity in the carbonates. Later entire area was reactivated and churned by Thallassinoid burrow producing organism, the presence of which bears testimony.
Geophysical Log-based Coal Characterization of Middle Permian Barakar Formation from North Karanpura Coal Field, India
Authors: Dey Joyjit , Sen Souvik , Bhattacharjee Surjyendu 
Published: July 2018

Abstract
North Karanpura coal field is the western most marginal coal bearing segment of east-west trending Damodar valley basin. It consists of middle Permian Barakar Formation with sandstone, siltstone, coal and shale being the dominant lithofacies, deposited in a fluvial meandering environment, giving rise to repetitive fining upwards cycles. Study of geophysical logs, the drilled core holes were used to identify lithofacies, correlate coal seams with split-merge behavior; which has been used to understand lateral and vertical facies disposition. Geophysical logs have been employed to compute various coal assay parameters – ash, fixed carbon, moisture, volatile content, cleat porosity, vitrinite reflectance seam wise. Study of log based coal assay parameters, calibrated with lab based values depicts lateral coal quality variation, i.e. decreasing ash content, higher fixed carbon from east to west, which can be a great proxy for future development of field or mine planning.
Global Attenuation Relationship for Estimating Peak Ground Acceleration
Authors: Shiuly Amit 
Published: July 2018

Abstract
Peak Ground Acceleration (PGA) is a very important ground motion parameter which is used to define the degree of ground shaking during an earthquake. It is also very helpful for designing earthquake resistant structure. The PGA can be estimated by attenuation relationships using magnitude, distance, source type etc of a ground motion. In the past, several researchers have developed over 450 attenuation relationships for predicting PGA for a specific region. In the present study an attempt has been made to develop an attenuation relationship on the basis of these available previous relationships in rock site which will be applicable for any region of the world. In the present study, PGA has been expressed as a function of moment magnitude and hypo-central distance in rock site. Chi-square test have also been performed with available earthquake data in American and Indian region for verifying the accuracy of the generated attenuation relationship. Using multiple regression and Genetic Algorithm (GA) the attenuation relationship equations have also been generated. These equations will be very helpful for performing seismic hazard analysis and predicting earthquake force in any region of the world.
Assessment of Land-use and Land-cover Change and its Impact on Groundwater Quality Using Remote Sensing and GIS Techniques in Raipur City, Chhattisgarh, India
Authors: Khan Rubia , Jhariya D. C. 
Published: July 2018

Abstract
Monitoring of land use and land cover change (LULC) is essential for water conservation and management. In this study, an attempt has been made to understand the impact of LULC change on groundwater quality. In the present study LULC map of the study area prepared using satellite image of year 1999 and 2016 which are visually interpreted with help of ERDAS IMAGINE and ArcGIS software. In this study different image interpretation elements like tone, texture, size, pattern and association were used and verified with field check and total eight LULC classes were recognized such as settlement, road, cultivation, industry, drainage, lake, open land and vegetation. Comparison of LULC of year 1999 and year 2016 indicates that the settlement (net increases 16.2%), road (net increases 0.8%), open land (net increases 14.8%) and industry (net increases 3.1%) area has expanded. In the study area groundwater pollution is mainly associated with LULC change and as well as poor waste management practices. Obtained result has been validated with nitrate concentration and found 73.33% accuracy reflecting that, applied techniques has produced significantly reliable results.