bluuebunny/crossref_metadata_2025 huggingface dataset:
Distortion‐Controlled Redshift of Organic Dye Molecules
Authors: Narsaria Ayush K. , Poater Jordi , Fonseca Guerra Célia , Ehlers Andreas W. , Hamlin Trevor A. , Lammertsma Koop , Bickelhaupt F. Matthias
Published: December 2019

It is shown, quantum chemically, how structural distortion of an aromatic dye molecule can be leveraged to rationally tune its optoelectronic properties. By using a quantitative Kohn–Sham molecular orbital (KS‐MO) approach, in combination with time‐dependent DFT (TD‐DFT), the influence of various structural and electronic tuning parameters on the HOMO–LUMO gap of a benzenoid model dye have been investigated. These parameters include 1) out‐of‐plane bending of the aromatic core, 2) bending of the bridge with respect to the core, 3) the nature of the bridge itself, and 4) π–π stacking. The study reveals the coupling of multiple structural distortions as a function of bridge length and number of bridges in benzene to be chiefly responsible for a decreased HOMO–LUMO gap, and consequently, red‐shifting of the absorption wavelength associated with the lowest singlet excitation (λ≈560 nm) in the model cyclophane systems. These physical insights together with a rational approach for tuning the oscillator strength were leveraged for the proof‐of‐concept design of an intense near‐infrared (NIR) absorbing cyclophane dye at λ=785 nm. This design may contribute to a new class of distortion‐controlled NIR absorbing organic dye molecules.
Termination fees and bilaterally efficient merger contracts
Authors: Farfaras Georgios N. , Morgan Peter B.
Published: December 2019

We present a simple model of exchange in which mutual gains from trade motivate the use of termination fees in merger contracts. The inclusion of a termination fee permits bilaterally efficient merger contracts that make merger consummation more likely and result in higher merger payoffs for both the bidder and the target compared to contracts without termination fees. Introducing risk aversion for either the bidder or the target has negligible effects upon the preferred contracts, revealing that termination fees are not primarily a form of bidder insurance, although they do increase the probability that a merger is consummated. The model provides a rich collection of predictions, all of which are consistent with the empirical regularities reported to date.
Facile Fabrication of Ga2O3 Nanorods for Photoelectrochemical Water Splitting
Authors: He Wanyi , Wu Weixing , Li Quanxing , Chen Kunfeng , Lu Xihong
Published: December 2019

In this work, high‐crystalline Ga2O3 nanorods with improved photoelectrochemical properties were fabricated on Ti substrates by a facile electrodeposition. The photocurrent density of oval‐like Ga2O3 nanorods is 122.4 uA cm−2 at 0.6 V vs. Ag/AgCl, which is much higher than that of rectangular Ga2O3 nanorods (69 uA cm−2). This enhancement in performance might be ascribed to the decreased bandgap energy, which greatly promotes its oxidation ability of photogenerated hole.
Facile Synthesis of Pd−Cu Bimetallic Twin Nanocubes and a Mechanistic Understanding of the Shape Evolution
Authors: Shi Yifeng , Lyu Zhiheng , Liu Jingyue , Chase Emily , Xia Younan
Published: December 2019

This paper presents a facile synthesis of Cu twin cubes, with a yield of ca. 70%, from seeds based on Pd hexagonal nanoplates. The lattice mismatch, capping agent, and number of planar defects in the seeds all play important roles in directing the shape evolution of Cu on the Pd seeds. Initially, the Cu atoms are only deposited on one of the two basal planes of a Pd nanoplate in the form of small islands. As the growth continues, Cu {100} facets developed in the presence of hexadecylamine and Cl−, two capping agents with selectivity towards the Cu(100) surface. When switched to Pd triangular nanoplates, Cu right bipyramids instead of cubes are obtained and only three {100} facets are created from each side of the seed. Atomic‐resolution transmission electron microscopy analysis indicates that the correspondence between the type of the seed and the shape of the final product can be attributed to the number of planar defects along the vertical direction of the plate‐like seed, with two and one twin planes corresponding to cube and right bipyramid, respectively. By adjusting the experimental condition, this synthetic method can also be extended to Pd−Ag and other bimetallic systems.
Binding Modes of Small‐Molecule Inhibitors to the EED Pocket of PRC2
Authors: Huang Dading , Tian Shuaizhen , Qi Yifei , Zhang John Z. H.
Published: December 2019

Polycomb Polycomb repressive complex 2 (PRC2) plays a key role in silencing epigenetic gene through trimethylation of lysine 27 on histone 3 (H3K27). Dysregulations of PRC2 caused by overexpression and mutations of the core subunits of PRC2 have been implicated in many cancers. The core subunits EZH1/2 are histone‐lysine N‐methyltransferases that function as the enzymatic component of PRC2. While the core subunit EED is a scaffolding protein to support EZH1/2 and binds JARID2K116me3/H3K27me3 to enhance the enzymatic activity of PRC2 through allosteric activation. Recently, several small molecules that compete with JARI2K116me3 and H3K27me3 have been reported. These molecules selectively bind to the JARID2K116me3/H3K27me3‐binding pocket of EED, thereby preventing the allosteric regulation of PRC2. These first‐in‐class PRC2 inhibitors show robust suppression in DLBCL cell lines, demonstrating anticancer drugs that target the EED subunit of PRC2 are viable. In this study, we used the recently developed MM/GBSA_IE and the alanine scanning method to analyze the hot spots in EED/inhibitor interactions. The analysis of these hot and warm spots helps us to understand the fundamental differences between inhibitors. Our results give a quantitative explanation on why the binding affinities of EED/A‐395 interactions are stronger than that of EED/EED226 while their binding modes are similar and provide valuable insights for rational design of novel EED inhibitors.
Laboratory Cultivation and Storage of Shigella
Authors: Payne Shelley M.
Published: December 2019

Shigella species, which are closely related to Escherichia coli, can easily be maintained and stored in the laboratory. This article includes protocols for preparation of routine growth conditions and media, for storage of the bacteria, and for monitoring of the presence of the virulence plasmid. © 2019 by John Wiley & Sons, Inc.

Basic Protocol 1: Growth of S. flexneri from frozen stocks or agar stabs

Basic Protocol 2: Growth of S. flexneri in rich liquid medium

Alternate Protocol 1: Growth of S. flexneri in rich defined medium

Alternate Protocol 2: Growth of S. flexneri in minimal medium

Basic Protocol 3: Storage of S. flexneri in frozen stocks

Alternate Protocol 3: Storage of S. flexneri in agar stabs
Collisional gyrokinetic full‐f particle‐in‐cell simulations on open field lines with PICLS
Authors: Boesl Mathias , Bergmann Andreas , Bottino Alberto , Brunner Stephan , Coster David , Jenko Frank
Published: December 2019

Applying gyrokinetic simulations in theoretical turbulence and transport studies for the plasma edge and scrape‐off layer (SOL) presents significant challenges. To particularly account for steep density and temperature gradients in the SOL, the “full‐f” code PICLS was developed. PICLS is a gyrokinetic particle‐in‐cell (PIC) code, is based on an electrostatic model with a linearized field equation, and uses kinetic electrons. In previously published results, we applied PICLS to the well‐studied 1D parallel transport problem during an edge‐localized mode (ELM) in the SOL without collisions. As an extension to this collision‐less case and in preparation for 3D simulations, in this work, a collisional model will be introduced. The implemented Lenard–Bernstein collision operator and its Langevin discretization will be shown. Conservation properties of the collision operator, as well as a comparison of the collisional and non‐collisional case, will be discussed.
Mouse spermatogenesis‐associated protein 1 (SPATA1), an IFT20 binding partner, is an acrosomal protein
Authors: Zhang Ling , Zhen Jingkai , Huang Qian , Liu Hong , Li Wei , Zhang Shiyang , Min Jie , Li Yuhong , Shi Lin , Woods James , Chen Xuequn , Shi Yuqin , Liu Yunhao , Hess Rex A , Song Shizhen , Zhang Zhibing
Published: December 2019

Background

Intraflagellar transport is a motor‐driven trafficking system that is required for the formation of cilia. Intraflagellar transport protein 20 (IFT20) is a master regulator for the control of spermatogenesis and male fertility in mice. However, the mechanism of how IFT20 regulates spermatogenesis is unknown.

Results

Spermatogenesis associated 1 (SPATA1) was identified to be a major potential binding partner of IFT20 by a yeast two‐hybrid screening. The interaction between SPATA1 and IFT20 was examined by direct yeast two‐hybrid, co‐localization, and co‐immunoprecipitation assays. SPATA1 is highly abundant in the mouse testis, and is also expressed in the heart and kidney. During the first wave of spermatogenesis, SPATA1 is detectable at postnatal day 24 and its expression is increased at day 30 and 35. Immunofluorescence staining of mouse testis sections and epididymal sperm demonstrated that SPATA1 is localized mainly in the acrosome of developing spermatids but not in epididymal sperm. IFT20 is also present in the acrosome area of round spermatids. In conditional Ift20 knockout mice, testicular expression level and acrosomal localization of SPATA1 are not changed.

Conclusions

SPATA1 is an IFT20 binding protein and may provide a docking site for IFT20 complex binding to the acrosome area.
Identifying the risk regions of house break‐ins caused by Tibetan brown bears (Ursus arctos pruinosus) in the Sanjiangyuan region, China
Authors: Dai Yunchuan , Hacker Charlotte E. , Zhang Yuguang , Li Wenwen , Li Jia , Zhang Yu , Bona Gongbaocairen , Liu Haodong , Li Ye , Xue Yadong , Li Diqiang
Published: December 2019

Damage to homesteads by brown bears (Ursus arctos) has become commonplace in Asia, Europe, and the Americas. Science‐based solutions for preventing damages can contribute to the establishment of mechanisms that promote human–bear coexistence. We examined the spatial distribution patterns of house break‐ins by Tibetan brown bears (U. a. pruinosus) in Zhiduo County of the Sanjiangyuan region in China. Occurrence points of bear damage were collected from field surveys completed from 2017 to 2019. The maximum entropy (MaxEnt) model was then used to assess house break‐in risk. Circuit theory modeling was used to simulate risk diffusion paths based on the risk map generated from our MaxEnt model. The results showed that (a) the total risk area of house break‐ins caused by brown bears was 11,577.91 km2, accounting for 29.85% of Zhiduo County, with most of the risk areas were distributed in Sanjiangyuan National Park, accounting for 58.31% of the total risk area; (b) regions of alpine meadow located in Sanjiangyuan National Park with a high human population density were associated with higher risk; (c) risk diffusion paths extended southeast to northwest, connecting the inside of Sanjiangyuan National Park to its outside border; and (d) eastern Suojia, southern Zhahe, eastern Duocai, and southern Jiajiboluo had more risk diffusion paths than other areas examined, indicating higher risk for brown bear break‐ins in these areas. Risk diffusion paths will need strong conservation management to facilitate migration and gene flow of brown bears and to alleviate bear damage, and implementation of compensation schemes may be necessary in risk areas to offset financial burdens. Our analytical methods can be applied to conflict reduction efforts and wildlife conservation planning across the Qinghai–Tibet Plateau.
Using incidental mark‐encounter data to improve survival estimation
Authors: Harju Seth M. , Cambrin Scott M. , Averill‐Murray Roy C. , Nafus Melia , Field Kimberleigh J. , Allison Linda J.
Published: December 2019

Obtaining robust survival estimates is critical, but sample size limitations often result in imprecise estimates or the failure to obtain estimates for population subgroups. Concurrently, data are often recorded on incidental reencounters of marked individuals, but these incidental data are often unused in survival analyses.

We evaluated the utility of supplementing a traditional survival dataset with incidental data on marked individuals that were collected ad hoc. We used a continuous time‐to‐event exponential survival model to leverage the matching information contained in both datasets and assessed differences in survival among adult and juvenile and resident and translocated Mojave desert tortoises (Gopherus agassizii).

Incorporation of the incidental mark‐encounter data improved precision of all annual survival point estimates, with a 3.4%–37.5% reduction in the spread of the 95% Bayesian credible intervals. We were able to estimate annual survival for three subgroup combinations that were previously inestimable. Point estimates between the radiotelemetry and combined datasets were within |0.029| percentage points of each other, suggesting minimal to no bias induced by the incidental data.

Annual survival rates were high (>0.89) for resident adult and juvenile tortoises in both study sites and for translocated adults in the southern site. Annual survival rates for translocated juveniles at both sites and translocated adults in the northern site were between 0.73 and 0.76. At both sites, translocated adults and juveniles had significantly lower survival than resident adults. High mortality in the northern site was driven primarily by a single pulse in mortalities.

Using exponential survival models to leverage matching information across traditional survival studies and incidental data on marked individuals may serve as a useful tool to improve the precision and estimability of survival rates. This can improve the efficacy of understanding basic population ecology and population monitoring for imperiled species.
The TpxM Core in Csp3–H Bond Functionalization Reactions: Comparing Carbene, Nitrene, and Oxo Insertion Processes (Tpx = Scorpionate Ligand; M = Cu, Ag)
Authors: Díaz‐Requejo M. Mar , Pérez Pedro J.
Published: December 2019

A comparison between three TpxM‐catalyzed (Tpx = scorpionate ligand; M = Cu, Ag) reactions leading to the functionalization of non‐activated, alkane Csp3–H bonds by carbene, nitrene or oxo insertion is presented. Analogies and differences in these transformations are discussed, including main reactive intermediates, selectivity trends and mechanistic interpretations.
Validated Performance Prediction of Adsorption Chillers: Bridging the Gap from Gram‐Scale Experiments to Full‐Scale Chillers
Authors: Graf Stefan , Eibel Sebastian , Lanzerath Franz , Bardow André
Published: December 2019

Adsorption chillers provide sustainable cooling from waste or solar heat. However, adsorption chillers currently show limited performance. To increase the performance, new working pairs and adsorber geometries are constantly proposed. Evaluating the performance of new working pairs and adsorber geometries requires time and large amounts of the material. To reduce time and material needs, a method is presented to reliably predict the heat flows in the adsorber, specific cooling power (SCP), and coefficient of performance (COP) in an adsorption chiller from only 1 g of adsorbent material. For this purpose, the small‐scale Infrared‐Large‐Temperature‐Jump experiment is combined with a full‐scale adsorption chiller model. The adsorption chiller model allows determining time‐resolved heat flows, SCP, and COP. The prediction results are compared with a full‐scale experiment of an adsorption chiller. For various process conditions, the prediction is highly reliable with average deviations of 18.5% for the heat flows, 1.4% for the SCP, and 7.0% for the COP compared with the experiment. The presented method allows a comprehensive and reliable evaluation of new working pairs and adsorber designs from only small amounts of the adsorbent material, thus guiding material improvements at an early stage of development.
Successful molecular detection studies require clear communication among diverse research partners
Authors: Mosher Brittany A , Bernard Riley F , Lorch Jeffrey M , Miller David AW , Richgels Katherine LD , White C LeAnn , Campbell Grant Evan H
Published: December 2019

Molecular detection techniques are powerful tools used in ecological applications ranging from diet analyses to pathogen surveillance. Research partnerships that use these tools often involve collaboration among professionals with expertise in field biology, laboratory techniques, quantitative modeling, wildlife disease, and natural resource management. However, in many cases, each of these collaborators lacks specific knowledge about the approaches, decisions, methods, and terminology used by their research partners, which can impede effective communication and act as a barrier to the efficient use of molecular data for ecological inferences and subsequent conservation decision making. We outline a collaborative framework to assist colleagues with diverse types of expertise to effectively translate their scientific and management needs to research partners from other specialties. The molecular techniques used to detect organisms will continue to advance both in sophistication and in the breadth of ecological applications. Our objective is to enable ecologists to harness the full utility of these methods by developing effective collaborative partnerships.
Natural variation in coral reef trophic structure across environmental gradients
Authors: Heenan Adel , Williams Gareth J , Williams Ivor D
Published: December 2019

Policies designed to address current challenges to the sustainability of fisheries generally use an ecosystem‐based approach – one that incorporates interactions between fishes, fishers, and the environment. Fishing alters the trophic structure among coral reef fish but properly assessing those impacts requires an understanding of how and why that structure varies naturally across scales. Using a combination of small‐ and large‐scale surveys, we generated biomass pyramids for 20 uninhabited Pacific islands, and found that (1) the distribution of reef fish biomass across trophic levels is highly scale dependent: trophic structures that appear top‐heavy at small scales can take a variety of different states when data are integrated across the broader seascape; (2) reefs can have the greatest biomass at intermediate consumer levels, which we describe as “middle‐driven” systems; and (3) in unfished coral reef systems, trophic structure is strongly predicted by energy into the base and middle of the food web, as well as by the interacting effect of water temperature.
Pro‐vitamin A carotenoids in East African highland banana and other Musa cultivars grown in Uganda
Authors: Mbabazi Ruth , Harding Robert , Khanna Harjeet , Namanya Priver , Arinaitwe Geofrey , Tushemereirwe Wilberforce , Dale James , Paul Jean‐Yves
Published: December 2019

Bananas and plantains (Musa spp.) are an important staple and food security crop in sub‐Saharan Africa. In Uganda, where the consumption of East African highland banana (EAHB) is the highest in the world, the population suffers from a high incidence of vitamin A deficiency (VAD). Since the consumption of pro‐vitamin A carotenoids (pVAC) made available through the food staple can help alleviate these ailments, we set out to identify the most suitable banana variety to use in future biofortification strategies through genetic engineering. The study focussed on eight popular Musa cultivars grown in the heart of banana farming communities and across the three major agricultural zones of Uganda. The fruit pVAC concentration varied considerably within and across the cultivars tested. These variations could not be explained by the altitude nor the geographical location where these fruits were grown. More than 50% of the total carotenoids present in EAHB cultivars was found to comprise of α‐ and β‐carotene, while the retention of these compounds following traditional processing methods was at least 70%. Storage up to 14 days postharvest improved carotenoid accumulation up to 2.4‐fold in the cultivar Nakitembe. The technical challenge for a successful biofortification approach in Uganda using genetically modified EAHB lies in guaranteeing that the fruit pVAC content will invariably provide at least 50% of the estimated average requirement for vitamin A regardless of the growing conditions.
Physical and oxidative stability of chicken oil‐in‐water emulsion stabilized by chicken protein hydrolysates
Authors: Chai Xianghua , Wu Kegang , Chen Chun , Duan Xuejuan , Yu Hongpeng , Liu Xiaoli
Published: December 2019

The emulsifying and antioxidant properties of chicken protein hydrolysates for the physical and oxidative stabilization of chicken oil‐in‐water emulsion were investigated. The chicken protein pepsin hydrolysates obtained at reaction temperature of 33℃, 1.8% enzyme addition, liquid–solid ratio of 5:1, and reaction time of 4h, showed the DPPH radical scavenging rate of 92.12% and emulsion stability index of 0.07. The hydrolysate exerted significantly improved antioxidant activity and emulsion ability compared to the native chicken protein. The amino acid composition analysis indicated that the contents of hydrophobic amino acids including tyrosine, phenylalanine, and tryptophan were increased after hydrolysis, which contributed to the higher hydrophobicity and antioxidant activity of chicken hydrolysates. The results suggested that the chicken protein hydrolysates could be used as an alternative protein emulsifier for the production of oxidatively stable chicken oil‐in‐water emulsion.
The ‘triple point’ paradigm of aluminosilicates revisited
Authors: Likhanov Igor I. , Santosh M.
Published: December 2019

The Al2SiO5polymorphs (andalusite, kyanite and sillimanite), which are dominant constituents in aluminous metamorphic rocks, are gaining increasing importance as industrial sources for aluminium oxide, silumin and aluminium. The formation of the most promising deposits and occurrences of the Al‐rich rocks in the Transangarian segment of the Yenisei Ridge of the Siberian Craton are genetically related to the metamorphism of the And–Sil and Ky–Sil types. Reaction microtextures, chemical zoning in minerals, radiometric dating as well as the Р‐Т trajectories of these rocks provide evidence for the polymetamorphic history of the aluminosilicate triple‐point assemblages (containing all three Al2SiO5minerals). The metapelites with highly aluminous bulk compositions in the Yenisey Ridge record overprinting of early mineral assemblages during subsequent thermal events. The triple‐point positions reported in earlier studies resulted from polymetamorphism (asynchronous growth of the polymorphs), when all aluminium‐silicate minerals grew at different times in the metamorphic history of the rock and hence cannot be regarded as true triple‐point parageneses, notwithstanding the possibility that parts of the loopingP‐Tpaths may have passed near the triple point. The occurrence of all three Al2SiO5minerals in individual rocks was interpreted to be due to reaction relations with microtextural evidence of one polymorph replacing another. We illustrate that the aluminium silicate triple‐point assemblages, in which all three Al2SiO5minerals are in stable equilibrium, are not possible in metapelitic rocks of a wide range of chemical composition. Hence such purported triple‐point assemblages cannot represent a stable association and cannot be used to calibrate or test geothermobarometers.
One‐component waterborne in vivo cross‐linkable polysiloxane coatings for artificial skin
Authors: Li Ping , Zhang Ailing , Zhou Shuxue
Published: December 2019

Polysiloxane‐based artificial skins are able to emulate the mechanical and barrier performance of human skin. However, they are usually fabricated in vitro, restricting their diverse applications on human body. Herein, we presented one‐component waterborne cross‐linkable polysiloxane coatings prepared from emulsified vinyl dimethicone, emulsified hydrogen dimethicone, and Karstedt catalyst capsules that were first synthesized by solvent evaporation method. The coating had good storage stability and meanwhile could form an elastic film quickly through merging of silicone oil droplets and subsequent hydrosilylation reaction. It was found that the mass ratio of vinyl dimethicone emulsion/hydrogen dimethicone emulsion (V/H), and the dosage of Karstedt catalyst capsules (K/(V + H)) were critical to the curing time, morphology, and mechanical properties of the coatings. With appropriate values of V/H and K/(V + H), the polysiloxane film had the mechanical performance comparable to that from solvent‐based one. The coating could be topically applied to human skin in vivo and in situ turned into an elastic, invisible thin film with good water resistance. In contrast to those reported polysiloxane materials, the one‐component waterborne polysiloxane coating was nontoxic and convenient for in vivo application on human body, making it be a promising candidate as artificial skin in the fields of cosmetics, medical treatment, and E‐skin.
Partial difference sets and amorphic Cayley schemes in non‐abelian 2‐groups
Authors: Feng Tao , He Zhiwen , Chen Yu Qing
Published: December 2019

In this paper, we consider regular automorphism groups of graphs in the RT2 family and the Davis‐Xiang family and amorphic abelian Cayley schemes from these graphs. We derive general results on the existence of non‐abelian regular automorphism groups from abelian regular automorphism groups and apply them to the RT2 family and Davis‐Xiang family and their amorphic abelian Cayley schemes to produce amorphic non‐abelian Cayley schemes.
Using stakeholder perspectives to guide systematic adaptation of an autism mental health intervention for Latinx families: A qualitative study
Authors: Chlebowski Colby , Hurwich‐Reiss Eliana , Wright Blanche , Brookman‐Frazee Lauren
Published: December 2019

Embedded within a Hybrid Type 1 randomized effectiveness‐implementation trial in publicly funded mental health services, the current study identified stakeholder recommendations to inform cultural adaptations to An Individualized Mental Health Intervention for Autism Spectrum Disorder (AIM HI) for Latinx and Spanish‐speaking families. Recommendations were collected through focus groups with therapists (n = 17) and semi‐structured interviews with Latinx parents (n = 29). Relevant themes were identified through a rapid assessment analysis process and thematic coding of interviews. Adaptations were classified according to the Framework for Reporting Adaptations and Modifications‐Enhanced (FRAME) to facilitate fit, acceptability, and sustained implementation of AIM HI and classify the content, nature, and goals of the adaptations. Recommended adaptations were classified through FRAME as tailoring training and intervention materials, changing packaging or materials, extending intervention pacing, and integrating supplemental training strategies. Goals for adaptations included improving fit for stakeholders, increasing parent engagement, and enhancing intervention effectiveness. The current study illustrates the process of embedding an iterative process of intervention adaptation within a hybrid effectiveness‐implementation trial. The next steps in this study are to integrate findings with implementation process data from the parent trial to develop a cultural enhancement to AIM HI and test the enhancement in a Hybrid Type 3 implementation–effectiveness trial.
Synthesis, molecular docking simulation, and biological evaluation studies of novel amide and ether conjugates of 2,3‐diaryl‐1,3‐thiazolidin‐4‐ones
Authors: Daipule Komal , Goud Nerella Sridhar , Sethi Aaftaab , Gurrapu Swapna , Mamidala Estari , Alvala Mallika
Published: December 2019

With an aim to develop potent lead molecules as a novel class of reverse transcriptase (RT) inhibitors, we have synthesized amide and ether conjugates of 2,3‐diaryl‐1,3‐thiazolidin‐4‐one derivatives. The compounds 9a and 9f exhibited IC50 values of 0.21113 ± 0.013μM and 12.6804 ± 0.062μM respectively from the in vitro human immunodeficiency virus type 1 (HIV‐1) RT assay. None of the compounds showed toxicity towards peripheral blood mononuclear cells (PBMC). Structure‐activity relationship (SAR) studies were performed for the synthesized compounds in order to estimate the effect of the substitution pattern on the RT inhibition potency. In silico docking studies revealed that two or more interactions are necessary for significant activity.
Preparation of magnetic molecularly imprinted polymer for dispersive solid‐phase extraction of valsartan and its determination by high‐performance liquid chromatography: Box‐Behnken design
Authors: Kaabipour Maryam , Khodadoust Saeid , Zeraatpisheh Fatemeh
Published: December 2019

In this work, core/shell magnetic molecularly imprinted polymer nanoparticles were synthesized for extraction and pre‐concentration of valsartan from different samples and then it was measured with high‐performance liquid chromatography. For preparation of molecularly imprinted polymer nanoparticles, Fe3O4 nanoparticles were coated with tetraethyl orthosilicate and then functionalized with 3‐(trimethoxysilyl) propyl methacrylate. In the next step, molecularly imprinted polymer nanoparticles were synthesized under reflux and distillation conditions via polymerization of methacrylic acid, valsartan (as a template), azobisisobutyronitrile and ethylene glycol dimethacrylate as cross linking. The properties of molecularly imprinted polymer nanoparticle were investigated by FTIR spectroscopy, field emission scanning electron microscopy, and X‐ray diffraction. Box‐Behnken design with the aid of desirability function was used for optimizing the effect of variables such as the amounts of molecularly imprinted polymer nanoparticles, time of sonication, pH, and volume of methanol on the extraction percentage of valsartan. According to the obtained results, the affecting variables extraction condition were set as 10 mg of adsorbent, 16 min for sonication, pH = 5.5 and 0.6 mL methanol. The obtained linear response (r2 > 0.995) was in the range of 0.005–10 µg/mL with detection limit 0.0012 µg/mLand extraction recovery was in the range of 92–95% with standard deviation less than 6% (n = 3).
Alternative Models of DSM‐5 Posttraumatic Stress Disorder in Portuguese Adolescents Exposed to Trauma and Childhood Adversity
Authors: Correia‐Santos Patrícia , Morgado Diogo , Maia Ângela C. , Levendosky Alytia , Jongenelen Inês , Pinto Ricardo J.
Published: December 2019

The factor structure of DSM‐5 posttraumatic stress disorder (PTSD) has been extensively debated, with evidence supporting the recently proposed seven‐factor hybrid model. However, few studies examining PTSD symptom structure have assessed the implications of these proposed models on diagnostic criteria and PTSD prevalence. In the present study, we examined seven alternative DSM‐5 PTSD models within a confirmatory factor analysis (CFA), using the Child PTSD Symptom Scale–Self‐Report for DSM‐5 (CPSS‐5). Additionally, we generated prevalence rates for each of the seven models by using a symptom‐based diagnostic algorithm and assessed whether substance abuse, depression, anxiety symptoms, and daily functioning were differentially associated with PTSD depending on the model used to derive the diagnosis. Participants were 317 adolescents aged 13–17 years (M = 15.93, SD = 1.23) who had experienced a DSM‐5 Criterion A trauma and/or childhood adversity. The CFA results showed good fit indices for all models, with the seven‐factor hybrid model presenting the best fit. The rates of PTSD diagnosis varied according to each model. The four‐factor DSM‐5 model presented the highest rate (30.6%), and the seven‐factor hybrid model presented the lowest rate (17.4%). Similar to the CFA analysis, the inclusion criteria for the diagnosis based on the hybrid model also presented the strongest associations with daily functional impairment, odds ratio (OR) = 1.48, 95% CI [1.25, 1.75]; and adverse childhood experiences, OR = 1.46, 95% CI [1.16, 1.82]. Research and clinical implications of these results are discussed, and suggestions for future investigation are presented.
African American Otolaryngologists: Current Trends and Factors Influencing Career Choice
Authors: Faucett Erynne A. , Newsome Hillary , Chelius Thomas , Francis Carrie L. , Thompson Dana M. , Flanary Valerie A.
Published: December 2019

Objectives

1) Identify factors that influence African American physicians to choose a career in otolaryngology; 2) determine the predominant practice setting for African American otolaryngologists who can be role models; and 3) determine if the presence of an African American otolaryngologist in academic setting influences career choice.

Methods

Survey methodology included a 15‐item survey to determine trends in practice and factors that influenced choice of specialty.

Results

The results were reviewed for trends influencing career choice and practice location and stratified by age group. Most African American otolaryngologists are in academic practice and have subspecialty fellowship training. Enjoying medical student clerkship was the most frequently cited reason why African Americans chose otolaryngology as a career regardless of age. Early exposure was a driving factor in those 30 to 40 years old. Receiving mentorship was less influential in career choice for all age groups, but there was a positive association between those who were mentored in training and those who mentor faculty.

Conclusion

The findings suggest the continued need for initiatives to increase African Americans in our specialty. Encouraging early exposure, intentional mentoring of students, and development of African American role models who can be mentors may help increase the number of African American otolaryngologist faculty. This can help our specialty achieve racial parity in a percentage that matches the number of African Americans in the United States workforce.

Level of Evidence

5 Laryngoscope, 130:2336–2342, 2020
Search for Natural Compounds That Increase Apolipoprotein A‐I Transcription in HepG2 Cells: Specific Attention for BRD4 Inhibitors
Authors: van der Krieken Sophie E. , van‐der Pijl Pieter C. , Lin Yuguang , Popeijus Herman E. , Mensink Ronald P. , Plat Jogchum
Published: December 2019

Although increasing apolipoprotein A‐I (apoA‐I) might lower the cardiovascular disease risk, knowledge on natural compounds that elevate apoA‐I transcription is limited. Therefore, the aim of this study was to discover natural compounds that increase apoA‐I transcription in HepG2 cells. Since BRD4 inhibition is known to elevate apoA‐I transcription, we focused on natural BRD4 inhibitors. For this, the literature was screened for compounds that might increase apoA‐I and or inhibit BRD4. This resulted in list A, (apoA‐I increasers with unknown BRD4 inhibitor capacity), list B (known BRD4 inhibitors that increase apoA‐I), and list C (BRD4 inhibitors with unknown effect on apoA‐I). These compounds were compared with the compounds in two natural compound databases. This resulted in (1) a common substructure (ethyl‐benzene) in 60% of selected BRD4‐inhibitors, and (2) four compounds that increased ApoA‐I: hesperetin, equilenin, 9(S)‐HOTrE, and cymarin. Whether these increases are regulated via BRD4 inhibition and the ethyl‐benzene structure inhibits BRD4 requires further study.
Blood–Brain Barrier Is the Major Site for a Rapid and Dramatic Prostanoid Increase upon Brain Global Ischemia
Authors: Seeger Drew R. , Golovko Svetlana A. , Golovko Mikhail Y.
Published: December 2019

We and others have demonstrated a rapid and dramatic increase in brain prostanoids upon decapitation‐induced brain global ischemia and injury. However, the mechanism for this induction, including the cell types involved, are unknown. In the present study, we have validated and applied a pharmacological approach to inhibit prostanoid synthesis in the blood–brain barrier including endothelial cells. Our results indicate that a nonspecific cyclooxygenase (COX) inhibitor, ketorolac, does not pass the blood–brain barrier and does not enter red blood cells but penetrates endothelial cells. Ketorolac treatment did not affect basal prostanoid levels but completely prevented prostanoid induction upon global ischemia. These data indicate that basal prostanoids are synthesized in brain parenchyma cells, while inducible prostanoids are synthesized in the blood–brain barrier, most likely in endothelial cells. However, future studies with cell and COX isoform‐specific gene ablation are needed to further validate this conclusion. These findings identify endothelial cells as a possible target for the development of pharmacological approaches to selectively attenuate inducible prostanoid pools without affecting basal levels under brain ischemia, trauma, surgery, and other related conditions.
Synthesis of Ionic Dendrimers and Their Potential Use as Electrolytes for Lithium–Sulfur Batteries
Authors: Lebherz Tim , Weldin Dianne L. , Hintennach Andreas , Buchmeiser Michael R.
Published: December 2019

A series of ionic dendrimers is synthesized and used as conducting salt in carbonate‐based electrolytes for Li/S‐cells. The resulting electrolytes display increasing viscosity with increasing chain length of the side chains, both in the first‐ and second‐generation dendrimers. Higher conductivity is observed for the first‐generation dendrimers as compared to the second‐generation ones. While all cells show high cycle stability, the differences in dendrimer structure also influence the electrochemical behavior of the Li–S cells. Thus, discharge capacities of the corresponding Li–S cells correlate both with the viscosity and the conductivity of the electrolytes. The best electrolyte system is obtained with a first‐generation dendrimer having a short side chain, D1‐1, having the lowest viscosity and the highest conductivity, which delivers discharge capacities of 1150 mAh gsulfur−1 @ 0.5 C and 780 mAh gsulfur−1 @ 1 C.
Sharper uncertainty principles in quaternionic Hilbert spaces
Authors: Xu Zhenghua , Ren Guangbin
Published: December 2019

The uncertainty principle for quaternionic linear operators in quaternionic Hilbert spaces is established, which generalizes the result of Goh‐Micchelli. It turns out that there appears an additional term given by a commutator that reflects the feature of quaternions. The result is further strengthened when one operator is self‐adjoint, which extends under weaker conditions the uncertainty principle of Dang‐Deng‐Qian from complex numbers to quaternions. In particular, our results are applied to concrete settings related to quaternionic Fock spaces, quaternionic periodic functions, quaternion Fourier transforms, quaternion linear canonical transforms, and nonharmonic quaternion Fourier transforms.
Technical Note: Correction of geometric x‐ray image intensifier distortion based on digital image correlation
Authors: Sanctorum Joaquim , Van Wassenbergh Sam , Aerts Peter , Dirckx Joris
Published: December 2019

Purpose

X‐ray image intensifiers (XRIIs) inevitably produce images suffering from geometric distortion. Presently, various local and global methods exist to correct for these distortions. However, the performance of global methods is limited for dominant local distortions, and local methods tend to suffer from patch discontinuity and are generally sensitive to noise. In this paper, a novel local method is presented based on digital image correlation (DIC), which does not suffer from patch discontinuity and noise.

Methods

As DIC is a very accurate and robust technique to analyze deformations, it is our candidate of choice to outperform the existing correction methods. The performance of our technique was first validated through distortion simulations. Next, it was validated experimentally for four different orientations of the XRII.

Results

A theoretical study on images suffering from a simulated distortion (including noise and blurring) yielded corrections with an average accuracy of (0.20 ± 0.04) pixels. We obtained experimental data with our 14" XRII (292 mm field of view), suffering from a maximum distortion between 9.6 and 12.9 mm, and an average distortion between (4.4 ± 1.3) mm and (6.1 ± 2.5) mm over the image field for the different orientations. For an adequate choice of the facet size in the DIC analysis (greater than 40 pixels), the weighted mean residual error of our method varied between (0.037 ± 0.003) mm and (0.054 ± 0.003) mm, regardless of the XRII orientation. The maximum residual error varied between 0.081 and 0.185 mm.

Conclusions

From the simulations, we concluded that the proposed technique is affected by neither Gaussian noise nor blurring. Furthermore, it is shown that our method can reach an accuracy that is on par with or better than the current standard tools. The novel method is fast, requires minimal operator intervention and can be fully automated.
Theranostic markers for personalized therapy of spider phobia: Methods of a bicentric external cross‐validation machine learning approach
Authors: Schwarzmeier Hanna , Leehr Elisabeth Johanna , Böhnlein Joscha , Seeger Fabian Reinhard , Roesmann Kati , Gathmann Bettina , Herrmann Martin J. , Siminski Niklas , Junghöfer Markus , Straube Thomas , Grotegerd Dominik , Dannlowski Udo
Published: December 2019

Objectives

Embedded in the Collaborative Research Center “Fear, Anxiety, Anxiety Disorders” (CRC‐TRR58), this bicentric clinical study aims at identifying biobehavioral markers of treatment (non‐)response by applying machine learning methodology with an external cross‐validation protocol. We hypothesize that a priori prediction of treatment (non‐)response is possible in a second, independent sample based on multimodal markers.

Methods

One‐session virtual reality exposure treatment (VRET) with patients with spider phobia was conducted on two sites. Clinical, neuroimaging, and genetic data were assessed at baseline, post‐treatment and after 6 months. The primary and secondary outcomes defining treatment response are as follows: 30% reduction regarding the individual score in the Spider Phobia Questionnaire and 50% reduction regarding the individual distance in the behavioral avoidance test.

Results

N = 204 patients have been included (n = 100 in Würzburg, n = 104 in Münster). Sample characteristics for both sites are comparable.

Discussion

This study will offer cross‐validated theranostic markers for predicting the individual success of exposure‐based therapy. Findings will support clinical decision‐making on personalized therapy, bridge the gap between basic and clinical research, and bring stratified therapy into reach. The study is registered at ClinicalTrials.gov (ID: NCT03208400).
One‐bond 1J(15N─19F) spin–spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations
Authors: Saielli Giacomo
Published: December 2019

We have investigated, by means of density functional theory protocols, the one‐bond 1J(15N─19F) spin–spin coupling constants in a series of fluorinating reagents, containing the N─F bond, recently studied experimentally. The results of the calculations show a very good linear relationship with the experimental values, even though only the M06‐2X(PCM)/pcJ‐2//B3LYP/6‐311G(d,p) level affords a very low mean absolute error. The calculations allow to analyze the various molecular orbitals contributions to the J coupling and to rationalize the observed positive sign, corresponding to a negative sign of the reduced spin–pin coupling constant K(N─F). Moreover, of the four Ramsey contributions, only the diamagnetic spin orbit is negligible, whereas the paramagnetic spin orbit and spin dipole terms decrease the magnitude of the Fermi contact (FC) term by an amount that goes from a minimum of 35% up to more than 60% of the FC term itself. Several effects have been investigated, namely, the contribution of the long‐range solvent reaction field, relativistic corrections, and conformational and vibrational effects.
Chemical shift of 129Xe dissolved in red blood cells: Application to a rat model of bronchopulmonary dysplasia
Authors: Friedlander Yonni , Zanette Brandon , Lindenmaier Andras , Sadanand Siddharth , Li Daniel , Stirrat Elaine , Couch Marcus , Kassner Andrea , Jankov Robert P. , Santyr Giles
Published: December 2019

Purpose

To measure the chemical shift of hyperpolarized 129Xe dissolved in the red blood cells(δRBC) of a cohort of rats exposed to hyperoxia and intermittent hypoxia (IH) to mimic human bronchopulmonary dysplasia, and to investigate the effect of xenon‐blood distribution time on δRBC.

Methods

δRBC was measured from spectra acquired using a chemical shift saturation recovery sequence from 15 Sprague‐Dawley rats exposed to hyperoxia‐IH and 10 age‐matched control rats. Sensitization to the xenon‐blood distribution time was achieved by varying the time between saturation pulses, τ. δRBC was compared with blood fraction measured by histology of the cohort and blood oxygenation measured directly using pulse oximetry following a hypoxic challenge in an identically exposed cohort.

Results

The mean δRBC in the hyperoxia‐IH exposed rats was 0.55 ± 0.04 ppm lower than that of the healthy cohort (P = .0038), and this difference did not depend on τ (P = .996). The blood fraction of the exposed cohort was lower than that of the healthy cohort (P = .0397). Oximetry measurements showed that the baseline arterial oxygen saturation (SaO2) of each cohort was not different (P = .72), but after a hypoxic challenge, the SaO2 of the exposed cohort was lower than that of the healthy cohort (P = .003).

Conclusion

δRBC is reduced in rats exposed to hyperoxia‐IH compared with control rats. The change in δRBC is consistent with enhanced blood oxygen desaturation of the exposed cohort measured by pulse oximetry during a hypoxic challenge. This suggests that the observed change in δRBC reflects enhanced desaturation in the hyperoxia‐IH exposed cohort compared with the healthy cohort.
A Simple Near‐Infrared Fluorescent Probe for the Detection of Peroxynitrite
Authors: Wu Luling , Tian Xue , Han Hai‐Hao , Wang Jie , Groleau Robin R. , Tosuwan Paramabhorn , Wannalerse Boontana , Sedgwick Adam C. , Bull Steven D. , He Xiao‐Peng , James Tony D.
Published: December 2019

Herein, we report the evaluation and synthesis of a reaction based fluorescent probe DCM‐Bpin for the detection of Peroxynitrite (ONOO−). DCM‐Bpin exhibits selective fluorescence off‐on response for ONOO− over other reactive oxygen species, including H2O2. Moreover, DCM‐Bpin is biocompatible and has been used to visualize exogenous ONOO− in HeLa cells.
Chitosan surface modified hydrogel as a therapeutic contact lens
Authors: Kazemi Ashtiani Mohammad , Zandi Mojgan , Shokrollahi Parvin , Ehsani Morteza , Baharvand Hossein
Published: December 2019

Therapeutic contact lenses have attracted significant attention during the last decades. In this study, we used chitosan‐conjugated poly(2‐hydroxyethyl methacrylate) (PHEMA) for contact lens application. We aimed to increase affinity of anionic drugs, which are used in treatment of eye diseases. In this regard, we evaluated delivery of the small molecule anionic drug, ascorbic acid from the chitosan‐conjugated PHEMA. Chitosan immobilization improves drug loading efficiency and induces sustained release of ascorbic acid. The chitosan modified hydrogel also reduces the biofouling of tear fluid components. Our results showed that surface modification by chitosan inhibits protein and bacterial deposition on the contact lens. Protein absorption analysis revealed that neat PHEMA adsorbed tear proteins at a density of 28.4 ± 4.4 μg/cm2, whereas the chitosan‐conjugated hydrogel adsorbed tear proteins at a density of 18.5 ± 1.8 μg/cm2. Moreover, the neat PHEMA bacterial adhesion had a mean CFU value of 273 ± 27. However, a significant decrease in the number of bacterial colonies was observed in the chitosan group with a CFU value of 9 ± 6.