bluuebunny/crossref_metadata_2025_split huggingface dataset:
Preoperative Expectations Associated With Postoperative Dissatisfaction After Total Knee Arthroplasty: A Cohort Study
Authors: Ghomrawi Hassan M. K. , Lee Lily (Yuo-yu) , Nwachukwu Benedict U. , Jain Deeptee , Wright Timothy , Padgett Douglas , Bozic Kevin J. , Lyman Stephen 
Published: June 2019

Introduction:
Unfulfilled expectations, assessed postoperatively, have been consistently associated with dissatisfaction after total knee arthroplasty (TKA). However, identifying these expectations preoperatively has been a challenge. We aimed at identifying specific expectations that are most likely to affect postoperative dissatisfaction.

Methods:
We included all patients in our institutional registry with a body mass index of <40 kg/m2 who underwent primary unilateral TKA and had a minimum 2-year follow-up. Preoperatively, patients completed the 19-item Hospital for Special Surgery Expectations Survey, Short Form-12, Knee Injury and Osteoarthritis Outcomes Score and EuroQol 5-D. Two years postoperatively, patients reported their dissatisfaction on five domains. We estimated logistic regression models to identify the expectation items associated with each domain.

Results:
A total of 2,279 TKA patients (mean age: 65.3 ± 9.2 years; mean body mass index: 30.2 ± 5.9 kg/m2) met our inclusion/exclusion criteria. The association between expectations and dissatisfaction was domain specific, that is, subsets of 4 to 5 items were markedly associated with each dissatisfaction domain, and these expectations differed depending on the dissatisfaction domain examined. Of those, expectations predicting dissatisfaction on multiple domains included kneeling ability and leg straightening and participation in recreation and sports.

Discussion:
We identified a subset of expectations most likely to affect dissatisfaction after TKA. Our findings should inform preoperative patient education approaches on those expectations to realistically orient patient expectations and increase satisfaction.

Level of Evidence:
Level II
New Methionine-based P-toluenesulphonamoyl Carboxamide Derivatives as Antimicrobial and Antioxidant Agents: Design, Synthesis and Molecular Docking
Authors: Egbujor Melford Chuka , Okoro Uchechukwu Chris 
Published: June 2019

Aim: The reported emergence of drug resistant microbes and the prevalence of oxidative stress related diseases prompted the need for the development of new antimicrobial and antioxidant agents. The synthesis of methione-based sulphonamoyl carboxamides bearing aniline, pyridine and pyrimidine pharmacophores is reported.
Place and duration: Department of Industrial Chemistry, Renaissance University, Ugbawka, Enugu, 2018.
Methodology: The p-toluenesulphonyl chloride reaction with methionine gave compound 3a which was acylated to afford compound 3b. Further chlorination and aminolysis of compound 3b gave the carboxamide (3c). Nickel catalysed reaction of the carboxamide with aryl/heteroaryl halides afforded compounds 3d-f in excellent yields. Characterization of compounds was done using H1-NMR, C13-NMR, FTIR and elemental analysis. Their antimicrobial, antioxidant activity and molecular docking were determined.
Results: Compounds 3a and 3e had the best antimicrobial activity with minimum inhibitory concentration (MIC) in the range of 0.6 – 0.9mg/ml and the highest antioxidant percentage inhibition (93.53% and 93.28% at 200µg/ml respectively) comparable with ascorbic acid (96.83% at 200µg/ml) and also the best IC50 values of 1.031 and 1.051µg/ml.
The molecular docking study, revealed that compounds 3a (TPSA = 83.47 Å2) could permeate blood-brain barriers. Compound 3e (-11.14 kcal/mol) had a better in silico antibacterial activity than penicillin (-10.89 kcal/mol) while compound 3a (-14.90kcal/mol) had a better antioxidant activity than α-tocopherol (-14.82 kcal/mol).
Conclusion: All the synthesized compounds were confirmed to be likely drugs and potential antimicrobial and antioxidant, agents.
Introduction to the Energetics and Thermochemical Aspects of Polynitrogen Species
Authors: Slayden Suzanne W. , Greer Alexander , Liebman Joel F. 
Published: June 2019

Abstract
In this chapter, we present some known, established rules, regularities, and observations in the thermochemistry of nitrogen and its compounds. Comparison of the enthalpies of formation and bond strengths are a main focus of the discussion. We also present new patterns and regularities, making comparisons with related compounds of other elements as a way of introducing diverse classes of compounds. We also discuss the trivial names of acyclic and heterocyclic compounds containing multiple nitrogens and document species with nitrogen–nitrogen bonds that have been often ignored by the chemical community. Consequences of the weakness of the nitrogen–nitrogen single bonds are explicitly mentioned.
Methanocalculus
Authors: Fardeau Marie‐Laure , Cayol Jean‐Luc , Ollivier Bernard 
Published: June 2019

AbstractMe.tha.no.cal'cu.lus. N.L. neut. n.methanummethane; N.L. masc. n.calculuspebble; gravel; N.L. masc. n.Methanocalculusa methane‐producing pebble‐shaped bacterium.Euryarchaeota / Methanomicrobiales / Methanomicrobiales / Methanocalculaceae / MethanocalculusThe genusMethanocalculuscomprises six species with validly published names:Methanocalculus halotolerans, Methanocalculus pumilus, Methanocalculus taiwanensis,Methanocalculus chunghsingensis,Methanocalculus natronophilus, andMethanocalculus alkaliphilus. The members of the genusMethanocalculusbelong to theMethanocalculaceaefamily. They have less than 90% 16S ribosomal RNA sequence identity to their closest phylogenetic relatives,MethanoculleusandMethanocorpusculumspecies.Methanocalculusspp. use only hydrogen and formate as electron donors for producing methane and require acetate as a carbon source.They are mesophilic and have aG+Ccontent in the DNA ranging from 50.2 to 55.0 mol%. Some species tolerate NaCl at a concentration of 125 g/l (e.g.,M. halotolerans). They inhabit a wide range of environments including extreme ones (e.g., saline oil reservoirs and soda lakes) as confirmed by culture‐dependent and ‐independent techniques. While mostMethanocalculusspp. are neutrophilic, two species,Methanocalculus natronophilusandM. alkaliphilus, are strictly alkaliphilic.DNA G + C content (mol%): 50–55.Type species:Methanocalculus halotoleransOllivier, Fardeau, Cayol, Magot, Patel, Prensier et al., 1998.
S
Electrode Materials
Authors: Li Feng 
Published: June 2019

Abstract
Lithium–sulfur battery is considered as one of the most promising candidates to replace conventional lithium‐ion battery as next‐generation secondary energy‐storage system due to its high theoretical specific capacity, high energy density, lost cost, and environment friendliness of sulfur. After several decades of research, lithium–sulfur battery has still not been able to be commercialized. The main challenges and obstacles include severe polysulfide redox shuttle effect, intrinsic electrical insulation of sulfur, and significant volume change of sulfur cathode material during the discharge/charge processes, which lead to the actual low specific capacity and cycling stability. Conductive host materials are required to form sulfur composite to be used as cathode for lithium–sulfur battery. This article begins with a basic introduction of the electrochemical principle of lithium–sulfur cell system. Different types of host materials are examined to address the aforementioned challenges facing lithium–sulfur battery in order to improve the actual specific capacity and cycling stability of the lithium–sulfur battery. These include nanocarbon materials, metal compound materials, conductive polymers, and combinations of them, that is, multicomponent host materials.
Sulfurtransferase
TtuA
Authors: Chen Minghao , Tanaka Yoshikazu 
Published: June 2019

Abstract

TtuA synthesizes 2‐thioribothymidine (s2T) at position 54 of tRNA of some thermophilic bacteria. The s2T is synthesized depending on an increase in temperature of the environment surrounding
Thermus thermophilus
. Inhibition of s2T synthesis causes a lack of the ability to grow at temperatures higher than 80 °C, suggesting that s2T is indispensable for survival in a high‐temperature environment. TtuA acts together with sulfur donor protein TtuB, which is a homolog protein of ubiquitin in eukaryotes. TtuB carries sulfur by substitution of its C‐terminal carboxylate group (–COOH) with a thiocarboxylate group (–COSH). An E1 homolog protein, TtuC, is responsible for converting TtuB‐COOH to TtuB‐COSH, and TtuA extracts the sulfur and eventually transfers it to the substrate tRNA. Notably, TtuB is not only the sulfur donor for TtuA but also a posttranslational modifier of TtuA. TtuB forms a covalent bond with TtuA. Furthermore, deletion of the gene for a homolog protein of deubiquitinating enzyme leads to the accumulation of TtuATtuB conjugation complex in
T. thermophilus
cells, suggesting an evolutionary relationship between 2‐thioribothymidine biosynthesis and the ubiquitin system.
Acetone Carboxylase
Authors: Alleman Alexander B , Prussia Gregory A , Mus Florence , Peters John W 
Published: June 2019

AbstractCarboxylases incorporate CO2, or its hydrated form HCO3−, into organic substrates. Assimilatory carboxylases combine CO2to a diversity of carbon sources allowing for growth on intransigent, poorly activated organic compounds such as acetone. Acetone carboxylase catalyzes the adenosine triphosphate‐dependent carboxylation of acetone to acetoacetate. Acetone carboxylase undergoes a large conformational shift to allow phosphorylated intermediates, carboxyphosphate and phosphenolacetone to interact with the Mn bound active site. The coordinated Mn orients the intermediates for the carboncarbon bond formation producing acetoacetate. Biochemical, molecular, structural, and spectroscopic studies have shown how acetone carboxylase functions and gives clues on how this unique biotin‐independent carboxylation mechanism couples ATP hydrolysis to bicarbonate‐dependent carboxylation. This article highlights the body of biochemical, spectroscopic, and structural work leading to insights into the catalytic mechanism of acetone carboxylase.
NonhemeFe(II)‐ and 2‐Oxoglutarate‐Dependent Ethylene‐Forming Enzyme
Authors: Hausinger Robert P , Herr Caitlyn Q , Hu Jian 
Published: June 2019

AbstractThe ethylene‐forming enzyme (EFE) is a ferrous ion‐ andl‐arginine (l‐Arg)‐dependent oxygenase that cleaves three carbon–carbon bonds of 2‐oxoglutarate (2OG) as it forms ethylene plus three molecules of carbon dioxide/bicarbonate. The enzyme also catalyzes the oxidative decarboxylation of 2OG (producing carbon dioxide and succinate) while hydroxylating the C5 position ofl‐Arg, with this intermediate species decomposing spontaneously to guanidine and L‐Δ‐1‐pyrroline‐5‐carboxylate. This secondary reaction is typical of the hydroxylation reactions catalyzed by a broad range of Fe(II)/2OG‐dependent oxygenases, whereas the ethylene‐generating reaction is unprecedented. Genes encoding homologs of EFE are present in specific fungi and bacteria, and the protein is proposed to be a virulence factor in some plant pathogens. The EFE sequence and structure are clearly related to those of 1‐aminocyclopropane‐1‐carboxylate oxygenase, an Fe(II)‐ and dioxygen‐dependent ethylene‐forming enzyme that does not require or utilize 2OG. By contrast, the EFE sequence is not significantly related to three Fe(II)/2OG‐dependent oxygenases (VioC, NapI, and OrfP) that catalyze other reactions withl‐Arg (hydroxylation at C3, C4‐C5 desaturation, and C3,C4 dihydroxylation, respectively). The best characterized EFE is that fromPseudomonas syringaepv.phaseolicolastrain PK2. A visible absorption spectrum associated with the Fe(II)/2OG metal‐to‐ligand charge‐transfer transition of EFE·Fe(II)·2OG is less intense than for other members of this enzyme family; this result is explained by the predominantly monodentate metal coordination of 2OG as seen in the corresponding EFE·Mn(II)·2OG crystal structure. Binding ofl‐Arg leads to an intensification of the Fe(II)/2OG visible absorption spectrum and a shift to bidentate metal coordination. In EFE·Mn(II)·2OG, the metal is bound by one oxygen atom of the Asp191 carboxylate, but in EFE·Mn(II)·2OG,·l‐Arg this atom shifts to interact withl‐Arg and the other carboxylate oxygen atom binds the metal. A reorientation of Tyr192 accompaniesl‐Arg binding, forming a hydrogen bond between the phenol hydroxyl group and the amino acid. The carboxylate shift and the aromatic side chain reorientation lead to a twisted Asp191‐Tyr192 peptide bond. The environment of 2OG in EFE is more hydrophobic compared to other family members. In combination, the altered position of the metal‐binding carboxylate, the twisted peptide bond, and the hydrophobic environment surrounding 2OG may all contribute to the ability of EFE to catalyze ethylene formation.
Metal Oxide Charge Transport Layers for Efficient and Stable Perovskite Solar Cells
Authors: Shin Seong Sik , Lee Seon Joo , Seok Sang Il 
Published: June 2019

AbstractCurrently, the efficiency of perovskite solar cells (PSCs) is ≈24%. For the fabrication of such high efficiency PSCs, it is necessary to use both electron and hole transport layers to effectively separate the charges generated by light absorption of the perovskite layer and selectively transfer the separated electrons and holes. In addition to the efficiency, the materials used for transporting charges must be resilient to light, heat, and moisture to ensure long‐term stability of PSCs; furthermore, low‐cost fabrication is required to form a charge transport layer at low temperatures by a solution process. For this purpose, metal oxides are best suited as charge transport materials for PSCs because of their advantages such as low cost, long‐term stability, and high efficiency. In this Review, the metal oxide electron and hole transport materials used in PSCs are reviewed and preparation of these materials is summarized. Finally, the challenges and future research direction for metal oxide‐based charge transport materials are described.
Organic Semiconductor/Polymer Blend Films for Organic Field‐Effect Transistors
Authors: Riera‐Galindo Sergi , Leonardi Francesca , Pfattner Raphael , Mas‐Torrent Marta 
Published: June 2019

AbstractThe development of low‐cost printed organic electronics entails the processing of active organic semiconductors (OSCs) through solution‐based techniques. However, the preparation of large‐area uniform and reproducible films based on OSC inks can be very challenging due to the low viscosity of their solutions, which causes dewetting problems, the low stability of OSC polymer solutions, or the difficulty in achieving appropriate crystal order. To circumvent this, a promising route is the use of blends of OSCs and insulating binding polymers. This approach typically gives rise to films with an enhanced crystallinity and organic field‐effect transistors (OFETs) with significantly improved device performance. Recent progress in the fabrication of OFETs based on OSC/binding polymer inks is reviewed, highlighting the main morphological and structural features that play a major role in determining the final electrical properties and some future perspectives. Undoubtedly, the use of these types of blends results in more reliable and reproducible devices that can be fabricated on large areas and at low cost and, thus, this methodology brings great expectations for the implementation of OSCs in real‐world applications.
Sequentially Assembled Graphene Layers on Silicon, the Role of Uncertainty Principles in Graphene–Silicon Schottky Junctions
Authors: Javadi Mohammad , Noroozi AliAkbar , Mazaheri Ali , Abdi Yaser 
Published: June 2019

AbstractOwing to the atomic thickness of graphene, the out‐of‐plane velocity of carriers is entangled with the thickness of graphene layer as well as the quasiparticle lifetime by means of the position–momentum and energy–time uncertainty principles. The out‐of‐plane velocity is vital for thermionic emission of carriers across the Schottky junction at graphene–silicon interface. In this report, the effect of graphene layer thickening on the electronic and optoelectronic processes is studied in hybrid graphene–silicon Schottky junctions. The thickness of graphene layer is systematically increased via sequentially assembling of chemical vapor deposited (CVD‐grown) graphene layers onto silicon. The assembled graphene layers are found to behave as structurally uncoupled layers leading to a universal scaling of in‐plane current with the number of assembled layers. The reverse saturation current of the graphene–silicon junctions strongly correlates with the number of assembled graphene layers indicating the critical influence of graphene layer thickness on the electronic and optoelectronic properties of graphene–silicon junctions. The experimental observations are quantitatively analyzed based on the uncertainty principles. The effect of graphene layer thickening on the concentration and diffusion length of excess photogenerated charge carriers in graphene is investigated through lateral photovoltage spectroscopy. This work sheds light on the fundamental role of uncertainty principles in the hybrid 2D/3D junctions.
Surface Pseudocapacitive Mechanism of Molybdenum Phosphide for High‐Energy and High‐Power Sodium‐Ion Capacitors
Authors: Jiang Yalong , Shen Yuanhao , Dong Jun , Tan Shuangshuang , Wei Qiulong , Xiong Fangyu , Li Qidong , Liao Xiaobin , Liu Ziang , An Qinyou , Mai Liqiang 
Published: June 2019

AbstractSodium‐based energy storage technologies are potential candidates for large‐scale grid applications owing to the earth abundance and low cost of sodium resources. Transition metal phosphides, e.g. MoP, are promising anode materials for sodium‐ion storage, while their detailed reaction mechanisms remain largely unexplored. Herein, the sodium‐ion storage mechanism of hexagonal MoP is systematically investigated through experimental characterizations, density functional theory calculations, and kinetics analysis. Briefly, it is found that the naturally covered surface amorphous molybdenum oxides layers on the MoP grains undergo a faradaic redox reaction during sodiation and desodiation, while the inner crystalline MoP remains unchanged. Remarkably, the MoP anode exhibits a pseudocapacitive‐dominated behavior, enabling the high‐rate sodium storage performance. By coupling the pseudocapacitive anode with a high‐rate‐battery‐type Na3V2O2(PO4)2F@rGO cathode, a novel sodium‐ion full cell delivers a high energy density of 157 Wh kg−1 at 97 W kg−1 and even 52 Wh kg−1 at 9316 W kg−1. These findings present the deep understanding of the sodium‐ion storage mechanism in hexagonal MoP and offer a potential route for the design of high‐rate sodium‐ion storage materials and devices.
Palladium(II)‐Catalyzed Cope‐Type Hydroamination: Efficient Access to Five and Six‐Membered Cyclic Nitrones
Authors: Liu Mingzhu , Zhou Tingting , Zhang Mengru , Zhao Jinbo , Zhang Qian 
Published: June 2019

AbstractCyclic nitrones are an important class of functional molecules in organic synthesis and various other fields. However, their syntheses typically rely on stoichiometric transformations; catalytic versions are rare and highly substrate‐specific. Herein we defined the scope and limitation of PdII‐catalyzed Cope‐type hydroaminations of several types of ω‐alkenyl oximes en route to various 5‐ and 6‐membered cyclic nitrones. The study revealed the electronic requirement of the key migratory insertion step and paves the way for further developments of enantioselective processes and three‐component versions with an external trapping agent.
Determining overweight and underweight with a new weight‐for‐height index in captive group‐housed macaques
Authors: Sterck Elisabeth H. M. , Zijlmans Dian G. M. , de Vries Han , van den Berg Lisette M. , van Schaik Carel P. , Langermans Jan A. M. 
Published: June 2019

AbstractHousing primates in naturalistic groups provides social benefits relative to solitary housing. However, food intake may vary across individuals, possibly resulting in overweight and underweight individuals. Information on relative adiposity (the amount of fat tissue relative to body weight) is needed to monitor overweight and underweight of group‐housed individuals. However, the upper and lower relative adiposity boundaries are currently only known for macaques living solitarily in small cages. We determined the best measure of relative adiposity and explored the boundaries of overweight and underweight to investigate their incidence in group‐housed adult male and female rhesus macaques and long‐tailed macaques living in spacious enclosures at the Biomedical Primate Research Centre (BPRC), the Netherlands. During yearly health checks different relative adiposity measures were obtained. For long‐tailed macaques, comparable data on founder and wild animals were also available. Weight‐for‐height indices (WHI) with height to the power of 3.0 (WHI3.0) for rhesus macaques and 2.7 (WHI2.7) for long‐tailed macaques were optimally independent of height and were highly correlated with other relative adiposity measures. The boundary for overweight was similar in group‐housed and solitary‐housed macaques. A lower boundary for underweight, based on 2% body fat similar to wild primates, gave a better estimate for underweight in group‐housed macaques. We propose that for captive group‐housed rhesus macaques relative adiposity should range between 42 and 67 (WHI3.0) and for long‐tailed macaques between 39 and 62 (WHI2.7). The majority of group‐housed macaques in this facility have a normal relative adiposity, a considerable proportion (17–23%) is overweight, and a few (0–3%) are underweight.
The gut microbiome and metabolome of saddleback tamarins (Leontocebus weddelli): Insights into the foraging ecology of a small‐bodied primate
Authors: Garber Paul A. , Mallott Elizabeth K. , Porter Leila M. , Gomez Andres 
Published: June 2019

AbstractBody mass is a strong predictor of diet and nutritional requirements across a wide range of mammalian taxa. In the case of small‐bodied primates, because of their limited gut volume, rapid food passage rate, and high metabolic rate, they are hypothesized to maintain high digestive efficiency by exploiting foods rich in protein, fats, and readily available energy. However, our understanding of the dietary requirements of wild primates is limited because little is known concerning the contributions of their gut microbiome to the breakdown and assimilation of macronutrients and energy. To study how the gut microbiome contributes to the feeding ecology of a small‐bodied primate, we analyzed the fecal microbiome composition and metabolome of 22 wild saddleback tamarins (adult body mass 360–390 g) in Northern Bolivia. Samples were analyzed using high‐throughput Illumina sequencing of the 16 S rRNA gene V3‐V5 regions, coupled with GC‐MS metabolomic profiling. Our analysis revealed that the distal microbiome of Leontocebus weddelli is largely dominated by two main bacterial genera: Xylanibacter and Hallella (34.7 ± 14.7 and 22.6 ± 12.4%, respectively). A predictive analysis of functions likely carried out by bacteria in the tamarin gut demonstrated the dominance of membrane transport systems and carbohydrate metabolism as the predominant metabolic pathways. Moreover, given a fecal metabolome composed mainly of glucose, fructose, and lactic acid (21.7 ± 15.9%, 16.5 ± 10.7%, and 6.8 ± 5.5%, respectively), the processing of highly fermentable carbohydrates appears to play a central role in the nutritional ecology of these small‐bodied primates. Finally, the results also show a potential influence of environmentally‐derived bacteria in colonizing the tamarin gut. These results indicate high energetic turnover in the distal gut of Weddell's saddleback tamarin, likely influenced by dominant bacterial taxa that facilitate dietary dependence on highly digestible carbohydrates present in nectar, plant exudates, and ripe fruits.