bluuebunny/crossref_metadata_2025 huggingface dataset:
Multivalent C−H⋅⋅⋅Cl/Br−C Interactions Directing the Resolution of Dynamic and Twisted Capsules
Authors: Pavlović Radoslav Z. , Zhiquan Lei , Güney Murat , Lalisse Remy F. , Hopf Ryan G. , Gallucci Judith , Moore Curtis , Xie Han , Hadad Christopher M. , Badjić Jovica D.
Published: July 2019

In this work, we report a mechanism by which stereoisomeric and twisted capsules P/M‐1 direct their dynamic chirality in the presence of haloalkane guests. The capsule comprises a static, but twisted, cage that is linked to a dynamic tris(2‐pyridylmethyl)amine (TPA) lid at its top. From the results of experimental (NMR spectroscopy and X‐ray crystallography) and computational (DFT) studies, the TPA lid was shown to assume clockwise (+) and counterclockwise (−) folds with diastereomeric (but racemic) capsules M‐1(+) and M‐1(−) interconverting at a rapid rate (ΔG≠189K=9.1 kcal mol−1). The relative stability of the capsules was found to be a function of guest(s) residing in their interior (243/262 Å3) with small CH2Cl2 (61 Å3) yielding roughly equal population of diastereomeric inclusion complexes. Larger guests, such as CCl4 (89 Å3) and CBr4 (108 Å3), however, formed M‐1(−)⊂CX4 at the expense of M‐1(+)⊂CX4 in circa 3:1 ratio. To account for the observation, theory (DFT:M06‐2X/6–31+G*) and experiments (1H NMR spectroscopy) were used to deduce that CX4 guests become localized inside the twisted cage of the capsule by forming a C−X⋅⋅⋅π halogen bond [Nc=d/(rH+rX)=0.91–0.92] with the benzene “floor” while encountering electrostatic repulsions with closer naphthalimide boundaries. At last, the TPA lid used its central methylene hydrogens to establish, within the M‐1(−)⊂CX4, three stabilizing C−H⋅⋅⋅X−C interactions with the guest. The same C−H⋅⋅⋅X−C interactions, however, became weaker (or possibly vanished) after the conformational reorganization of the lid and the formation of less stable M‐1(+)⊂CX4 complex. On individual basis, C−H⋅⋅⋅X−C intermolecular contacts are weak and hardly detectable in the solution phase. In the case of capsule P/M‐1, however, these contacts were multivalent and altogether strong enough to direct the host's dynamic chirality.
Air‐Liquid Interfacial Self‐Assembly of Two‐Dimensional Periodic Nanostructured Arrays
Authors: Liu Dilong , Cai Weiping , Marin Melinda , Yin Yadong , Li Yue
Published: July 2019

The large‐scale fabrication of two‐dimensional periodic nanostructures in high quality holds great promises for building novel nanoscale devices. They have been conventionally produced using interface‐mediated self‐assembly strategies such as the Langmuir‐Blodgett and oil‐water interfacial assembly methods, which however are limited by the stringent requirements for the hydrophilicity/hydrophobicity of the particle surface. In this article, we review the recent progress on the air‐liquid interfacial self‐assembly to demonstrate that such strategies are simple, inexpensive, effective, scalable, and versatile in the fabrication of two‐dimensional periodic nanostructured arrays. They can be successfully employed to assemble nanoparticles of various compositions and surface properties into periodic nanostructured monolayer films, which find many important applications, for example, in the construction of colorimetric sensors for gas, chemical, and biomedical detection.
Vanishing Viscosity Limit for Incompressible Viscoelasticity in Two Dimensions
Authors: Cai Yuan , Lei Zhen , Lin Fanghua , Masmoudi Nader
Published: July 2019

This paper studies the inviscid limit of the two‐dimensional incompressible viscoelasticity, which is a system coupling a Navier‐Stokes equation with a transport equation for the deformation tensor. The existence of global smooth solutions near the equilibrium with a fixed positive viscosity was known since the work of [35]. The inviscid case was solved recently by the second author [28]. While the latter was solely based on the techniques from the studies of hyperbolic equations, and hence the two‐dimensional problem is in general more challenging than that in higher dimensions, the former was relied crucially upon a dissipative mechanism. Indeed, after a symmetrization and a linearization around the equilibrium, the system of the incompressible viscoelasticity reduces to an incompressible system of damped wave equations for both the fluid velocity and the deformation tensor. These two approaches are not compatible. In this paper, we prove global existence of solutions, uniformly in both time t ∈ [0, +∞) and viscosity μ ≥ 0. This allows us to justify in particular the vanishing viscosity limit for all time. In order to overcome difficulties coming from the incompatibility between the purely hyperbolic limiting system and the systems with additional parabolic viscous perturbations, we introduce in this paper a rather robust method that may apply to a wide class of physical systems of similar nature. Roughly speaking, the method works in the two‐dimensional case whenever the hyperbolic system satisfies intrinsically a “strong null condition.” For dimensions not less than three, the usual null condition is sufficient for this method to work. © 2019 Wiley Periodicals, Inc.
Computational and NMR Studies on the Complexation of Lithium Ion to 8‐Crown‐4
Authors: van der Ham Alex , Hansen Thomas , Lodder Gerrit , Codée Jeroen D. C. , Hamlin Trevor A. , Filippov Dmitri V.
Published: July 2019

Lithium ion selective crown ethers have been the subject of much research for a multitude of applications. Current research is aimed at structurally rigidifying crown ethers, as restructuring of the crown ether ring upon ion binding is energetically unfavorable. In this work, the lithium ion binding ability of the relatively rigid 8‐crown‐4 was investigated both computationally by density functional theory calculations and experimentally by 1H and 7Li NMR spectroscopy. Although both computational and experimental results showed 8‐crown‐4 to bind lithium ion, this binding was found to be weak compared to larger crown ethers. The computational analysis revealed that the complexation is driven by enthalpy rather than entropy, illustrating that rigidity is only of nominal importance. To elucidate the origin of the favorable interaction of lithium ion with crown ethers, activation strain analyses and energy decomposition analyses were performed pointing to the favorable interaction being mainly electrostatic in nature. 8‐crown‐4 presents the smallest crown ether reported to date capable of binding lithium ion, possessing two distinct conformations from which it is able to do so.
Assessing likelihood of using the Bruininks–Oseretsky test of motor proficiency to predict preclinical performance of dental students
Authors: Musawi Ammar , Barrett Travis , Nurrohman Hamid , Bhatia Shalini , Smith Kneka
Published: July 2019

Objective

The acquisition of motor skills is a key competency for the practice of dentistry, and innate abilities have been shown to influence motor performance. Thus, finding the most efficient manual dexterity tests may predict performance of dental students. The current study used the Bruininks–Oseretsky Test of Motor Proficiency, to assess motor skills of first year (D1) and second year (D2) dental students.

Materials and methods

Three fine motor subsets of the BOT‐2—fine motor precision, fine motor integration, and manual dexterity—were administered to D1 and D2 dental students in 2017 and 2018. The BOT‐2 subset scores of D1 students were compared with those of D2 students, who had preclinical dental experiences. For D2 students, we tested for correlations between BOT‐2 subset scores and performance scores in a preclinical operative dentistry course.

Results

No differences were found between D1 and D2 students for any BOT‐2 subtest scores (all Ps > .09). No correlations were found between total scores of each BOT‐2 subtest and the operative dentistry course for D2 students (all Ps > .20).

Conclusions

Our results suggested the BOT‐2 was not predictive of manual skills of dental applicants or preclinical dental students. Although we assumed students would perform well with instruction, practice, and feedback, we were unable to determine whether innate abilities influenced acquisition of manual dexterity skills. More research about the acquisition of technical clinical skills in dentistry is required.
Harnessing host–virus evolution in antiviral therapy and immunotherapy
Authors: Heaton Steven M
Published: July 2019

Pathogen resistance and development costs are major challenges in current approaches to antiviral therapy. The high error rate of RNA synthesis and reverse‐transcription confers genome plasticity, enabling the remarkable adaptability of RNA viruses to antiviral intervention. However, this property is coupled to fundamental constraints including limits on the size of information available to manipulate complex hosts into supporting viral replication. Accordingly, RNA viruses employ various means to extract maximum utility from their informationally limited genomes that, correspondingly, may be leveraged for effective host‐oriented therapies. Host‐oriented approaches are becoming increasingly feasible because of increased availability of bioactive compounds and recent advances in immunotherapy and precision medicine, particularly genome editing, targeted delivery methods and RNAi. In turn, one driving force behind these innovations is the increasingly detailed understanding of evolutionarily diverse host–virus interactions, which is the key concern of an emerging field, neo‐virology. This review examines biotechnological solutions to disease and other sustainability issues of our time that leverage the properties of RNA and DNA viruses as developed through co‐evolution with their hosts.
Automated Flow Cytometric MRD Assessment in Childhood Acute B‐ Lymphoblastic Leukemia Using Supervised Machine Learning
Authors: Reiter Michael , Diem Markus , Schumich Angela , Maurer‐Granofszky Margarita , Karawajew Leonid , Rossi Jorge G. , Ratei Richard , Groeneveld‐Krentz Stefanie , Sajaroff Elisa O. , Suhendra Susanne , Kampel Martin , Dworzak Michael N. ,   for the International Berlin‐Frankfurt‐Münster (iBFM)‐FLOW‐network and the AutoFLOW consortium
Published: July 2019

Minimal residual disease (MRD) as measured by multiparameter flow cytometry (FCM) is an independent and strong prognostic factor in B‐cell acute lymphoblastic leukemia (B‐ALL). However, reliable flow cytometric detection of MRD strongly depends on operator skills and expert knowledge. Hence, an objective, automated tool for reliable FCM‐MRD quantification, able to overcome the technical diversity and analytical subjectivity, would be most helpful. We developed a supervised machine learning approach using a combination of multiple Gaussian Mixture Models (GMM) as a parametric density model. The approach was used for finding the weights of a linear combination of multiple GMMs to represent new, “unseen” samples by an interpolation of stored samples. The experimental data set contained FCM‐MRD data of 337 bone marrow samples collected at day 15 of induction therapy in three different laboratories from pediatric patients with B‐ALL for which accurate, expert‐set gates existed. We compared MRD quantification by our proposed GMM approach to operator assessments, its performance on data from different laboratories, as well as to other state‐of‐the‐art automated read‐out methods. Our proposed GMM‐combination approach proved superior over support vector machines, deep neural networks, and a single GMM approach in terms of precision and average F
1‐scores. A high correlation of expert operator‐based and automated MRD assessment was achieved with reliable automated MRD quantification (F
1‐scores >0.5 in more than 95% of samples) in the clinically relevant range. Although best performance was found, if test and training samples were from the same system (i.e., flow cytometer and staining panel; lowest median F
1‐score 0.92), cross‐system performance remained high with a median F
1‐score above 0.85 in all settings. In conclusion, our proposed automated approach could potentially be used to assess FCM‐MRD in B‐ALL in an objective and standardized manner across different laboratories. © 2019 International Society for Advancement of Cytometry
Dynamic Conformational Behavior in Stable Pentaorganosilicates
Authors: van der Boon Leon J. P. , Hendriks Jesper H. , Roolvink Danny , O'Kennedy Sean J. , Lutz Martin , Slootweg J. Chris , Ehlers Andreas W. , Lammertsma Koop
Published: July 2019

Silicates with five organic groups are conformationally dynamic even with two bidentate ligands. Symmetry breaking by incorporating a single nitrogen or phosphorus atom provides insight into their dynamic behavior. N‐containing silicates with bidentate 2‐phenylpyridine, biphenyl, and a Me (8), Et (9) or Ph (10) ligand were studied comprehensively by NMR spectroscopy and DFT theory to reveal two isoenergetic conformers with a barrier of ca. 10 kcal mol–1. P‐containing silicate 14 with bidentate triphenylphosphane, biphenyl, and Me ligands is subject to multiple Berry pseudorotations, turnstile rotations, and conformational flexibility of the P‐center. The stability increased by masking the P‐center with a BH3 group (16). DFT and NMR modeling reveal two isoenergetic conformers for 16 with a barrier of ca. 19 kcal‧mol–1 for a complex interconversion pathway. This barrier bodes well for the design of configurationally stable chiral‐at‐metal transition metal catalysts.
Hammer Mill Sieve Design Impacts Olive Oil Minor Component Composition
Authors: Polari Juan J. , Wang Selina C.
Published: July 2019

Crushing of the olive fruit is the first operation for olive oil extraction. The hammer mill is one of the most popular devices used in modern facilities due to its easy maintenance and high product output. The effect of hammer mill rotor speed and sieve design, including screen size and screen open area on extraction yield, overall quality and minor component composition, is evaluated at the laboratory scale. Quality parameters such as free fatty acids (FFA), peroxide value (PV), and UV absorbances (K232, K270, and ΔK) are unaltered by crushing parameters. Extraction efficiency, chlorophylls content, total phenol content, 3,4‐DHPEA‐EDA, and p‐HPEA‐EDA increase with faster hammer mill rotor speed and smaller screen size. Volatiles (E)‐2‐hexenal, hexanal, 1,5‐hexadiene‐(3,4)‐diethyl, 3‐ethyl‐1,5‐octadiene, and (E)‐2‐hexenol are only affected by screen size. Screen open area is found to be a relevant factor regarding extraction efficiency, chlorophylls, total, and individual phenols as well as the volatile compounds 1,5‐hexadiene (3,4)‐diethyl, 3‐ethyl‐1,5‐octadiene, hexanal, and (E)‐2‐hexenal.

Practical Application: It is found that screen open area is a relevant factor regarding extraction efficiency, chlorophylls, total and individual phenols and volatile compounds, in addition to the screen size and rotor speed. This is useful information for millers who are interested in optimizing extraction efficiency as well as the minor compounds of extra virgin olive oil.

Hammer mill sieve design impacts extraction efficiency, chlorophylls, total and individual phenols, and the volatile compounds during laboratory‐scale extraction of olive oil.
Cycloaddition Strategies for the Synthesis of Diverse Heterocyclic Spirocycles for Fragment‐Based Drug Discovery
Authors: King Thomas A. , Stewart Hannah L. , Mortensen Kim T. , North Andrew J. P. , Sore Hannah F. , Spring David R.
Published: July 2019

In recent years the pharmaceutical industry has benefited from the advances made in fragment‐based drug discovery (FBDD) with more than 30 fragment‐derived drugs currently marketed or progressing through clinical trials. The success of fragment‐based drug discovery is entirely dependent upon the composition of the fragment screening libraries used. Heterocycles are prevalent within marketed drugs due to the role they play in providing binding interactions; consequently, heterocyclic fragments are important components of FBDD libraries. Current screening libraries are dominated by flat, sp2‐rich compounds, primarily owing to their synthetic tractability, despite the superior physicochemical properties displayed by more three‐dimensional scaffolds. Herein, we report step‐efficient routes to a number of biologically relevant, fragment‐like heterocyclic spirocycles. The use of both electron‐deficient and electron‐rich 2‐atom donors was explored in complexity‐generating [3+2]‐cycloadditions to furnish products in 3 steps from commercially available starting materials. The resulting compounds were primed for further fragment elaboration through the inclusion of synthetic handles from the outset of the syntheses.
Copper‐Promoted Oxidative Intramolecular C–H Amination of Hydrazones to Synthesize 1H‐Indazoles and 1H‐Pyrazoles Using a Cleavable Directing Group
Authors: Zhang Guofu , Fan Qiankun , Zhao Yiyong , Ding Chengrong
Published: July 2019

A facile and efficient synthesis of 1H‐indazoles and 1H‐pyrazoles through a copper‐promoted oxidative intramolecular C–H amination of hydrazones using a cleavable directing group was developed. This reaction is characterized by its mild conditions, operational simplicity, readily available reagents, and excellent yields. A tentative mechanism for Cu‐mediated C–H oxidative amination was proposed.
PKIoT: A public key infrastructure for the Internet of Things
Authors: Marino Francesco , Moiso Corrado , Petracca Matteo
Published: July 2019

Internet of Things (IoT) nodes participating in the implementation of next‐generation IoT applications will need standard methods to authenticate each other and secure their communications. However, the use of certificates and public key infrastructure (PKI) technologies, widely employed in the Internet, is not straightforward in this context because of the limitations of the involved entities. This paper presents the public key infrastructure for the Internet of Things (PKIoT) architecture, a solution which aims at enabling certificate‐based authentication in the forthcoming IoT scenarios by allowing the flexible outsourcing of the most demanding security‐related tasks and by introducing a new type of compact certificate. This paper also highlights the role that this architecture can play in the context of the oneM2 M security framework in enabling standard secure machine‐2‐machine interactions. In conclusion, this paper reports the results of the conducted experiments, which show the effectiveness of the proposed approach in reducing the execution time and the energy consumption of certificate‐based session establishment for Datagram Transport Layer Security up to 78% and 89% respectively, fostering this way standard and secure IoT transactions.
Nongenetic paternal effects via seminal fluid
Authors: Simmons Leigh W. , Lovegrove Maxine
Published: July 2019

Mounting evidence suggests that nongenetic paternal effects on offspring may be widespread among animal taxa, but the mechanisms underlying this form of nongenetic inheritance are not yet fully understood. Here, we show that seminal fluids underlie paternal effects on early offspring survival in an insect, the cricket Teleogryllus oceanicus, and quantify the contribution of this paternal effect to the inheritance of this important fitness trait. We used castrated males within a full-sib half-sib experimental design to show that seminal fluid donors were responsible for variation in the survival of developing embryos to hatching, and in their subsequent survival to adulthood. Increased expression of two seminal fluid protein genes, previously found to be positively associated with sperm quality, was found to be negatively associated with embryo survival. These nongenetic paternal effects hold important implications for the evolution of adaptive maternal responses to sperm competition, and more broadly for the interpretation of sire effects from classic quantitative genetic breeding designs.
Detection of mycobiota, aflatoxigenic and ochratoxigenic genes, and cytotoxic ability in spices
Authors: El‐Dawy Eman Gamal Abd Elnaser , Yassein Asmaa Sabry , El‐Said Ahmed Hussein
Published: July 2019

Spices are portions of plants because their properties are used as colorants, preservatives, or medicine. The employments of spices have been known since long time, and the interest in the capability of spices is astounding because of the chemical compounds contained in spices. The molds grow on a variety of different crops and foodstuffs including spices often under warm and humid conditions. The mycobiota of five spice species were surveyed. Forty‐six fungal species were obtained. Aspergillus flavus and A. niger were the prevalent species recorded. The aflatoxins (AFs) and ochratoxins (OTs) were detected in some samples and isolates. Cumin had the highest concentration of AFs 8.2 ppb, while ginger had a considerable occurrence of OTs 6.7 ppb. A. flavus obtained from ginger recorded the maximum concentration of AFs 7.5 ppb, and A. niger from turmeric was the highest producer for OTs 3.6 ppb. omt‐A and Aopks genes were detected in all tested A. flavus isolates and two out of four A. niger isolates. One of the important properties of spices is cancer etiology and prevention. Ginger and sage were the highest cytotoxic against four human tumor cell lines.
Evaluation of Lethal Fish Sampling and the Nonlethal Alternative Under the Canadian Metal and Diamond Mining Environmental Effects Monitoring Program
Authors: Kambeitz Alyse , Wells Kelly , Rees Cassandra , Liber Karsten
Published: July 2019

The Environmental Effects Monitoring (EEM) program, federally mandated to metal and diamond mines and mills in Canada, aims to ensure that fish, fish use, and their environment are sufficiently protected by the Metal and Diamond Mining Effluent Regulations (MDMER). Concerns have been raised regarding lethal fish sampling conducted for the program and the potential risk to fish populations. This study endeavored to calculate the extent of fish sacrificed during lethal EEM fish surveys to provide a more informed characterization for stakeholders. By extrapolating data from 28 studies conducted at 8 metal mines in Saskatchewan between 2004 and 2017, it was conservatively estimated that 60 060 ± 19 978 fish have been sacrificed for the program nationwide since its promulgation in 2002. This is almost 2 times greater than guidance recommendations due to numerous factors. Challenges faced when implementing the nonlethal fish population survey alternative were also evaluated, and some of these included data interpretation inconsistencies due to the lack of critical effect sizes (CES) included in the regulations for nonlethal effect endpoints, and reliance on capturing young of the year fish to assess the prescribed effect endpoints. Finally, a case study conducted to evaluate the congruity of lethal and nonlethal fish population survey results identified that the effect endpoints often produced conflicting conclusions for the same response variable. Ultimately, this study highlights that in order to strengthen and promote the use of nonlethal fish sampling as an alternate to the current standard of conducting lethal fish population surveys under the EEM program, the effect endpoints, study designs, and adoption of CES need to be thoroughly evaluated and included in the MDMER. If nonlethal sampling designs adequately provide the required data and meet program objectives, then there would be no need to continue sacrificing fish for the Canadian metal and diamond mining EEM program. Integr Environ Assess Manag 2019;00:1–10. © 2019 SETAC
Assessment of labor progression by intrapartum ultrasonography among term nulliparous women
Authors: Mohan Anubhuti , Mittal Pratima , Bharti Rekha , Grover Shabnam Bhandari , Suri Jyotsana , Mohan Usha
Published: July 2019

Objective

To assess cervical dilation, fetal head station, and fetal head position by intrapartum ultrasonography and to compare the approach with digital vaginal examination (DVE).

Methods

An observational study conducted from October 2015 to January 2017 among term nulliparous women in active labor at a tertiary hospital in Delhi, India. Cervical dilation, head station, and head position were assessed by DVE, followed by ultrasonography within 10 minutes. The women's preference was also evaluated.

Results

Overall, 458 observations were obtained for 215 women. Cervical dilation measured by DVE was strongly correlated with ultrasonography findings (intraclass correlation coefficient, 0.945; 95% confidence interval, 0.932–0.956; κ=0.837; P<0.001). Data for fetal head station and head position showed a fair correlation (κ=0.353 and κ=0.554, respectively; both P<0.001). The majority of women (186/215, 87%) reported a preference for ultrasonography over DVE for assessment of labor progression in a future pregnancy.

Conclusion

Intrapartum ultrasonography was preferred as an objective assessment tool for labor progression among term nulliparous women and therefore should be practiced in all labor rooms. Further studies on interobserver variation are recommended to establish the reproducibility of intrapartum assessment by ultrasonography.
Two‐dimensional heterostructure promoted infrared photodetection devices
Authors: Rao Gaofeng , Wang Xuepeng , Wang Yang , Wangyang Peihua , Yan Chaoyi , Chu Junwei , Xue Lanxin , Gong Chuanhui , Huang Jianwen , Xiong Jie , Li Yanrong
Published: July 2019

It is a rapidly developed subject in expanding the fundamental properties and application of two‐dimensional (2D) materials. The weak van der Waals interaction in 2D materials inspired researchers to explore 2D heterostructures (2DHs) based broadband photodetectors in the far‐infrared (IR) and middle‐IR regions with high response and high detectivity. This review focuses on the strategy and motivation of designing 2DHs based high‐performance IR photodetectors, which provides a wide view of this field and new expectation for advanced photodetectors. First, the photocarriers' generation mechanism and frequently employed device structures are presented. Then, the 2DHs are divided into semimetal/semiconductor 2DHs, semiconductor/semiconductor 2DHs, and multidimensional semi‐2DHs; the advantages, motivation, mechanism, recent progress, and outlook are discussed. Finally, the challenges for next‐generation photodetectors are described for this rapidly developing field.
Reducing excessive questions in adults at adult‐day training centers using differential‐reinforcement‐of‐low rates
Authors: Otalvaro Pablo A. , Krebs Christopher A. , Brewer Adam T. , Leon Yanerys , Steifman Jason S.
Published: July 2019

Differential‐reinforcement‐of‐low rate (DRL) schedules are often used to reduce, not eliminate, behavior. We systematically replicated Austin and Bevan (2011) to determine whether the number of questions asked by two adults with intellectual disabilities working at adult‐day‐training centers could be reduced using a full‐session DRL. The full‐session DRL involved delivery of a reinforcer at the end of the day if the number of questions asked was less than a specified number during the entire session. Questions, up to a specified number, were also reinforced within‐session. The full‐session DRL reduced the number of questions asked by both participants and increased duration of task engagement for one participant.
Assessment and treatment of self‐control with aversive events
Authors: Porter Allen , Sy Jolene R.
Published: July 2019

Self‐control can be defined as choosing a smaller, immediate aversive event over a larger, delayed aversive event (e.g., flossing daily instead of risking major dental problems later). Children with developmental disabilities have been found to respond impulsively when given the choice between aversive events that differ based on magnitude and difficulty. However, qualitative differences between events may also impact aversiveness. This study attempted to replicate and extend prior research by (i) empirically identifying a hierarchy of qualitatively different aversive tasks for three individuals with developmental disabilities by evaluating their average latency to escape responses when presented with each task, (ii) assessing baseline levels of self‐control (i.e., selection of immediate, low‐aversive tasks over delayed, high‐aversive tasks), and (iii) implementing an empirically validated treatment (i.e., adding a delay to both tasks). Each participant initially made impulsive choices, but self‐control increased following treatment.
Management quality and acquisition performance: New evidence based on firm profitability
Authors: Liu Qingfeng , Sono Hui , Zhang Wei
Published: July 2019

Using corporate accounting profitability measures to proxy for management quality, we report evidence that acquisitions made by higher quality acquirers create greater shareholder value. More profitable acquirers earn better stock returns over the long term, although no consistent relationship is found between announcement‐period abnormal returns and firm profitability. More profitable acquirers also preserve shareholder value by reducing the likelihood of paying stock for acquisitions or overpaying the targets. Overall, our results provide new support for the hypothesis that better acquirers make better acquisitions. Our results also convey a clear message to corporate accounting and financial executives, outside investors, and other professionals. When firms with poor accounting profitability make acquisitions, it is usually not good news.
Impact of technology in financial reporting: The case of Amazon Go
Authors: Türegün Nida
Published: July 2019

Since the beginning of the 21st century, there is no doubt that humanity has made a huge step forward in the field of robotics. In the next 20 years, financial reporting will see a stronger change thanks to machine learning, artificial intelligence, block chain, and big data usage. With the convergence of artificial intelligence and block chain, it is now clear that in the near future the work of the accounting profession will be supported by automation. Thus, the aim of the study to introduce the effects of technological changes and transformations on the future of financial reporting. The study first introduces technological tools and provides an overview of the advantages and threats of technological changes to financial reporting. Then, the study provides a case of Amazon Go to display the transformation of financial reporting with the technological changes.
Vorticity: Simplifying the analysis of the current density
Authors: Barquera‐Lozada José E.
Published: July 2019

The induced current density (J(r)) provides useful information about the electronic structure of molecules under a magnetic field (B). However, the analysis of its topology is cumbersome because of its vectorial nature. We show that its tropicity (direction of rotation) and its strength can be compressed in the triple product
B ⋅  ∇  × J(r) (tpJ(r)) that is a scalar field. The topology of tpJ(r) has clear similarities to the Laplacian of the electron density. Additionally, the topology of aromatic and antiaromatic compounds is notoriously different. The vorticity of J(r) is helpful to define the circulation of the current density, C, that contrary to other methods, can be easily defined for individual rings in polycyclic molecules. This allows tpJ(r) to clearly reproduce the Clar's structure of polycyclic aromatic hydrocarbons. © 2019 Wiley Periodicals, Inc.
Multidimensional virtual‐system coupled canonical molecular dynamics to compute free‐energy landscapes of peptide multimer assembly
Authors: Hayami Tomonori , Higo Junichi , Nakamura Haruki , Kasahara Kota
Published: July 2019

An enhanced‐sampling method termed multidimensional virtual‐system coupled canonical molecular dynamics (mD‐VcMD) method is developed. In many cases, generalized‐ensemble methods realizing enhanced sampling, for example, adaptive umbrella sampling, apply an effective potential, which is derived from temporarily assumed canonical distribution as a function of one or more arbitrarily defined reaction coordinates. However, it is not straightforward to estimate the appropriate canonical distribution, especially for cases applying multiple reaction coordinates. The current method, mD‐VcMD, does not rely on the form of the canonical distribution. Therefore, it is practically useful to explore a high‐dimensional reaction‐coordinate space. In this article, formulation of mD‐VcMD and its evaluation with the simple molecular models consisting of three or four alanine peptides are presented. We confirmed that mD‐VcMD efficiently searched 2D and 3D reaction‐coordinate spaces defined as interpeptide distances. Direct comparisons with results of long‐term canonical MD simulations revealed that mD‐VcMD produces correct canonical ensembles. © 2019 Wiley Periodicals, Inc.
Systemic immune‐inflammation index, neutrophil‐to‐lymphocyte ratio, platelet‐to‐lymphocyte ratio can predict clinical outcomes in patients with metastatic non‐small‐cell lung cancer treated with nivolumab
Authors: Liu Jingjing , Li Shuang , Zhang Shuang , Liu Ying , Ma Lixia , Zhu Jing , Xin Ying , Wang Ying , Yang Changliang , Cheng Ying
Published: July 2019

Background

Explore markers to predict the clinical outcomes of checkpoint inhibitors have high unmet needs. The following study investigates whether hematologic parameter such as systemic immune‐inflammation index (SII), neutrophil‐to‐lymphocyte ratio (NLR), platelet‐to‐lymphocyte ratio (PLR) is associated with nivolumab efficacy in advanced non‐small‐cell lung cancer (NSCLC).

Methods

Advanced/metastatic NSCLC patients treated with nivolumab monotherapy for second‐line or further‐line treatment at Jilin Cancer Hospital between March 2016 and July 2018 were enrolled in this retrospective study. The optimal cutoff values of SII, NLR, and PLR for predicting efficacy and prognosis were determined according to receiver operating characteristic (ROC) curve and the areas under the ROC curve. Progression‐free survival (PFS) and overall survival (OS) were calculated and compared using Kaplan‐Meier method and log‐rank test. Prognostic values of each variable were evaluated with univariate and multivariate Cox proportional hazard regression (PHR) analyses.

Results

A total of 44 patients with advanced NSCLC were included; the median age was 60 (range: 43‐74). The optimal cutoff value of SII/NLR/PLR predicted PFS and OS was 603.5, 3.07, and 144. Low SII, NLR, and PLR were associated with longer PFS (HR for SII = 0.34, 95%CI 0.15‐0.76, P = 0.006; HR for NLR = 0.46, 95%CI 0.22‐0.99, P = 0.048; HR for PLR = 0.39, 95%CI 0.17‐0.94, P = 0.025) and OS (HR for SII = 0.16, 95%CI 0.05‐0.51, P = 0.005; HR for NLR = 0.20, 95%CI 0.06‐0.62, P = 0.002; HR for PLR = 0.20, 95%CI 0.06‐0.73, P = 0.008). NLR ≤ 3.07, PLR ≤ 144, SII ≤ 603.5 were independently associated with longer PFS and OS.

Conclusion

The SII, NLR, and PLR are promising prognostic predictor for patients with metastatic NSCLC patients.
Retracted: EZH2 regulates H2B phosphorylation and elevates colon cancer cell autophagy
Authors: Liu Zhongyuan , Yang Le , Zhong Chongbai , Zhou Ling
Published: July 2019

Epigenetic alterations, especially histone modification, play vital roles in the pathogenesis of colon cancer. Upregulation of the enhancer of zeste homolog 2 (EZH2) has been reported to contribute to the initiation and progression of colon cancer. This study analyzed the association between EZH2 and phosphorylation of H2B at tyrosine 37 (H2BY37ph) in colon cancer tissues and cells, along with the influences of the EZH2‐H2BY37ph axis on colon cancer cell autophagy. Immunohistochemistry was utilized to assess EZH2 and H2BY37ph expressions in clinical samples of colon cancer. Cell transfection was carried out to alter EZH2 and H2BY37ph expressions in colon cancer cells. Co‐immunoprecipitation analysis and glutathione‐S‐transferase (GST) pull down assay were conducted to analyze the association between EZH2 and H2BY37ph. Western blotting was utilized to measure proteins expressions related to cell autophagy. We found that there was a positive association between EZH2 and H2BY37ph in colon cancer tissues and cells. EZH2 directly interacted with H2B and promoted H2BY37ph in colon cancer cells using ATP as a phosphate donor. Moreover, EZH2 levated colon cancer cell autophagy in starvation condition. H2BY37ph was required for EZH2‐elevated colon cancer cell autophagy under starvation condition. The EZH2‐H2BY37ph axis elevated colon cancer cell autophagy possibly via activating transcriptional regulation of ATG genes. In conclusion, EZH2‐elevated colon cancer initiation and progression at least in part via inducing colon cancer cell autophagy. EZH2 could phosphorylate H2BY37 and then induce transcription activation of ATG genes in colon cancer cells under starvation condition.
Microbial synthesis of graphene‐supported highly‐dispersed Pd‐Ag bimetallic nanoparticles and its catalytic activity
Authors: Han Ruishan , Song Xin , Wang Qianhua , Qi Yushun , Deng Guozhi , Zhang Aiyong , Wang Qinian , Chang Fangyuan , Wu Chao , Cheng Yuanyuan
Published: July 2019

BACKGROUND

Graphene‐supported nanocomposites are promising catalysts for their unique properties. Biosynthesis of such hybrid catalysts possesses several advantages over other methods such as less pollution. The palladium nanoparticle has versatile catalytic activities and its stability and activities can be significantly improved through hybridization with other nanomaterials including graphene.

RESULTS

In this study, bimetallic palladium‐silver nanoparticles supported on graphene (Pd‐Ag/rGO) was prepared through one‐step biosynthesis using a bacterium Shewanella oneidensis MR‐1. Shewanella oneidensis MR‐1 synthesized Pd‐Ag/rGO through simultaneous reduction of silver nitrate (AgNO3), palladium(II) nitrate (Pd(NO3)2) and graphene oxide (GO). The morphology and composition of the Pd‐Ag/rGO were characterized by transmission electron microscopy, energy dispersive X‐ray, X‐ray diffraction, X‐ray photoelectron spectroscopy, Fourier‐transform infrared spectroscopy and Raman spectroscopy. Furthermore, the hydrogenation activity of synthesized Pd‐Ag/rGO was tested using 4‐nitrophenol as a model chemical at room temperatures and pressure. The Pd‐Ag/rGO showed the best catalytic performance when Pd/Ag ratio was 1:1 and bacterial concentration was 1.0 of OD600 (optical density measured at a wavelength of 600 nm) for the preparation of Pd‐Ag/rGO. Therefore, the kinetic rate constant for 4‐NP reduction was 0.2413 min−1 catalyzed by as‐prepared Pd‐Ag/rGO, which is listed as one of the top level reported catalysts for 4‐NP reduction.

CONCLUSION

Therefore, this study demonstrated a material and energy‐saving method to synthesize hybrid nanoparticles supported on graphene with high catalytic activity. © 2019 Society of Chemical Industry
Longitudinal Effects of Acute Anterior Cruciate Ligament Tears on Peri‐Articular Bone in Human Knees Within the First Year of Injury
Authors: Kroker Andres , Besler Bryce A. , Bhatla Jennifer L. , Shtil Mariya , Salat Peter , Mohtadi Nicholas , Walker Richard E. , Manske Sarah L. , Boyd Steven K.
Published: July 2019

Anterior cruciate ligament (ACL) tears are common sports‐related knee injuries that increase the risk of developing post‐traumatic osteoarthritis. ACL tears are rarely an isolated injury but are often associated with traumatic bone marrow lesions (BMLs). While early loss of bone mass following the ACL injury has been previously described, to date, microarchitectural information has not been reported due to the limited resolution of clinical imaging systems. In this study, we provide the first evidence of detailed bone mass and microarchitectural changes in the first 10 months following an acute ACL tear, and localized to traumatic BMLs. Fifteen participants with an acute unilateral ACL tear were assessed at four‐time points using dual‐energy X‐ray absorptiometry and high‐resolution peripheral quantitative computed tomography, and traumatic BMLs were identified with magnetic resonance imaging. Loss of bone mass was localized to the injured knee (−4.6% to −15.8%, depending on bone and depth) and was accelerated immediately following the injury before suggesting a recovery phase. This loss of bone was accelerated even greater in traumatic BMLs (−18.2% to −20.6%, depending on bone). Bone loss was accompanied by microstructural degeneration of trabecular bone. For example, in the lateral femur of the injured knee, the subchondral bone plate decreased in thickness (−9.0%). This study confirmed loss of bone mass in the months following ACL tears and described the underlying bone microstructural changes. The presented bone changes were accelerated in regions of traumatic BMLs. © 2019 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 37:2325–2336, 2019
Development of a Mouse Model of Knee Osteoarthritis Based on Obesity and Bipedal Walking
Authors: Son Kyeong Min , Jung Hyun A. , Hong Jeong Im , Park In Young , Kim Hyun Ah
Published: July 2019

To investigate the influence of obesity and obligatory bipedal walking on osteoarthritis (OA) development, 26‐week‐old C57BL/6 mice were divided into two groups and obesity was induced in one group with a 60% fat diet. After 8 weeks, mice from each group were again divided into two groups and obligatory bipedal exercise was induced with a specially designed treadmill in one group, resulting in four experimental groups (control, control bipedal, obese, and obese bipedal). After 8, 10, and 12 weeks of bipedal walking, knee joints were obtained and graded. Surface fibrillation and matrix proteoglycan depletion, began to appear after 8 weeks of exercise in the bipedal groups and progressed as the duration of the exercise increased. At 12 weeks, cartilage loss extending >75% of articular cartilage was observed in none of the control and obese groups, and in 42.8% and 77.7% of control bipedal and obese bipedal animals, respectively. OA grading was significantly higher in the obese bipedal group compared with the control bipedal group. The von Frey fiber test thresholds decreased significantly in the bipedal groups compared with the control and obese groups. This model can be used to study the pathogenesis of human OA and to evaluate its therapeutic agents. © 2019 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 37:2411–2419, 2019
Amphiphilic Copolymers PDMAEMAm‐b‐PAAn and Their Complexes with Surfactants at the Air/Water Interface
Authors: Li Rong , Qian Fengyi , Ren Xuehong
Published: July 2019

The properties of amphiphilic copolymers (poly(2‐(dimethylamino)ethyl methacrylate)‐block‐poly(acrylic acid), PDMAEMAm‐b‐PAAn) and their complexes with a traditional surfactant (dimethyldioctadecylammonium bromide) and a novel Gemini surfactant, (propanediyl‐bis(dimethyloctadecylammonium bromide) ([C18H37(CH3)2N+‐(CH2)3‐N+(CH3)2 C18H37]·2Br−, 18‐3‐18), at the air/water interface were investigated. Surface tension and surface pressure were used to monitor the surface behavior of these systems, and atomic force microscopy was used to visualize the morphology of the corresponding Langmuir–Blodgett film. PDMAEMAm‐b‐PAAn can form surface micelles at the air/water interface and the addition of surfactants can significantly influence the structure of the complex film due to electrostatic interaction and hydrophobic interaction. In particular, the spacer in a Gemini surfactant can act as a bridge to connect different PDMAEMA70‐b‐PAA60 micelles, which is favorable for the formation of a necklace‐like structure. This originates from that one head group can interact with a PDMAEMA70‐b‐PAA60 molecule, and the other head group can interact with another PDMAEMA70‐b‐PAA60 molecule, which might belong to different micelles. The results suggest that the special interfacial structures and performances of Gemini/PDMAEMA‐b‐PAA complexes are caused by the unique molecular structures of the Gemini surfactant.
Prognostic role of pathologic response and cytoreductive status at interval debulking surgery after neoadjuvant chemotherapy for advanced epithelial ovarian cancer
Authors: Liang Margaret I. , Prendergast Emily N. , Staples Jeanine N. , Holschneider Christine H. , Cohen Joshua G. , Cass Ilana
Published: July 2019

Background: We sought to determine if complete pathologic response (cPR) and cytoreductive status at interval debulking surgery (IDS) after neoadjuvant chemotherapy (NACT) are associated with improved clinical outcomes in ovarian cancer.

Methods: We evaluated 91 patients with advanced ovarian cancer who underwent NACT and IDS. Pathologic response, cytoreductive status, and outcomes were determined. Descriptive statistics, bivariate analysis, and Kaplan‐Meier survival probabilities were calculated.

Results: cPR occurred in 9 (10%), microscopic pathologic response (microPR) in 18 (20%), and macroscopic pathologic response (macroPR) in 64 (70%) patients. Median progression‐free survival (PFS) for patients with cPR was significantly improved compared with patients with any pathologic residual disease (microPR/macroPR; undefined vs 10.9 months, P = .01); whereas, microPR was not associated with significantly improved PFS compared with macroPR (16.3 months vs 10 months, P = .08). Cytoreduction to no gross residual disease was associated with improved PFS (undefined vs 7.5 months vs 5.5 months, P < .01) and overall survival (undefined vs 38.7 months vs 12 months, P < .01) compared with visible residual disease less than or equal to 1 cm or suboptimal.

Conclusions: cPR is uncommon (10%) after NACT for advanced ovarian cancer. Better pathologic response and cytoreductive status are associated with improved PFS, emphasizing the importance of both chemotherapy response and surgical effort.
Adipocyte Fatty Acid‐Binding Protein as a Novel Marker of Psoriasis and Clinical Response to Acitretin
Authors: Baran Anna , Kiluk Paulina , Świderska Magdalena , Maciaszek Magdalena , Myśliwiec Hanna , Flisiak Iwona
Published: July 2019

Psoriasis is a systemic disease associated with metabolic syndrome and cardiometabolic diseases. Adipocyte fatty acid‐binding protein (A‐FABP, FABP4) is a relevant mediator of lipid metabolism and several comorbidities development. Aim of the study was to explore the possible role of FABP4 in psoriasis and assess its relationship with disease activity, inflammation or metabolic disturbances, and impact of systemic treatment. Fasting blood samples were obtained from 33 patients with active plaque‐type psoriasis before and after 12 weeks of therapy and from 11 healthy volunteers. Serum FABP4 concentrations were analyzed by the enzyme‐linked immunosorbent assay (ELISA) and statistically analyzed for their correlations with clinical outcomes and the treatment introduced. Serum FABP4 levels were significantly increased in psoriatics compared to controls (p = 0.03). No relationship between the protein and psoriasis severity expressed through psoriasis area and severity index (PASI) was noted (p = 0.57). FABP4 did not correlate with CRP (p = 0.41), lipid profile, and body mass index (BMI) nor the glucose level or liver enzyme activity. FABP4 significantly correlated with morphotic blood elements. After total therapy, FABP4 did not statistically change (p = 0.07), but significantly decreased after administering acitretin (p = 0.03). FABP4 is a potential marker of psoriasis and clinical outcome after therapy with acitretin. Adipocyte‐type FABP may be related to hematological disorders or obesity‐mediated comorbidities in psoriasis.