bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chiral 3D Coordination Polymers Consisting of Achiral Terpyridyl Precursors: from Spontaneous Resolution to Enantioenriched Induction
Authors: Zuo Tao , Luo Dong , Huang Yong‐Liang , Li Yan Yan , Zhou Xiao‐Ping , Li Dan 
Published: December 2019

AbstractA pair of enantiomers of three‐dimensional (3D) chiral coordination polymers (CCPs) were successfully constructed by using achiral components 4,2′:6′,4′′‐terpyridyl precursors and Cu2+ through spontaneous resolution (1 a). By utilising feeding controlled chiral‐templated induction and chiral auxiliary behaviour of optically pure camphor sulfonate (CSA), the enantioenriched (1 b‐P and 1 b‐M) and CSA captured (1 c‐P and 1 c‐M) CCPs were successfully synthesised, respectively. The chiral information of the corresponding products was confirmed by X‐ray single crystal diffraction and solid‐state CD spectra. Meanwhile, the formation processes of 1 b‐P and 1 b‐M were monitored through solution CD spectra, UV/Vis spectra and ESI‐TOF MS. Based on these results, a reasonable chiral‐templated induction mechanism of forming 1 b‐P and 1 b‐M was proposed.
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

AbstractIt 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

AbstractWe 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

AbstractIn 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

AbstractThis 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

AbstractPolycomb 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

AbstractShigella 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 stabsBasic Protocol 2: Growth of S. flexneri in rich liquid mediumAlternate Protocol 1: Growth of S. flexneri in rich defined mediumAlternate Protocol 2: Growth of S. flexneri in minimal mediumBasic Protocol 3: Storage of S. flexneri in frozen stocksAlternate 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

AbstractApplying 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

AbstractBackgroundIntraflagellar 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.ResultsSpermatogenesis 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.ConclusionsSPATA1 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

AbstractDamage 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

Abstract

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.
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

AbstractBananas 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

AbstractThe 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.
One‐component waterborne in vivo cross‐linkable polysiloxane coatings for artificial skin
Authors: Li Ping , Zhang Ailing , Zhou Shuxue 
Published: December 2019

AbstractPolysiloxane‐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

AbstractIn 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

AbstractEmbedded 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

AbstractWith 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.