bluuebunny/crossref_metadata_2025 huggingface dataset:
Enhanced super‐resolution reconstruction of T1w time‐resolved 4DMRI in low‐contrast tissue using 2‐step hybrid deformable image registration
Authors: Nie Xingyu , Huang Kirk , Deasy Joseph , Rimner Andreas , Li Guang
Published: September 2020

Purpose

Deformable image registration (DIR) in low‐contrast tissues is often suboptimal because of low visibility of landmarks, low driving‐force to deform, and low penalty for misalignment. We aim to overcome the shortcomings for improved reconstruction of time‐resolved four‐dimensional magnetic resonance imaging (TR‐4DMRI).

Methods and Materials

Super‐resolution TR‐4DMRI reconstruction utilizes DIR to combine high‐resolution (highR:2x2x2mm3) breath‐hold (BH) and low‐resolution (lowR:5x5x5mm3) free‐breathing (FB) 3D cine (2Hz) images to achieve clinically acceptable spatiotemporal resolution. A 2‐step hybrid DIR approach was developed to segment low‐dynamic‐range (LDR) regions: low‐intensity lungs and high‐intensity “bodyshell” (=body‐lungs) for DIR refinement after conventional DIR. The intensity in LDR regions was renormalized to the full dynamic range (FDR) to enhance local tissue contrast. A T1‐mapped 4D XCAT digital phantom was created, and seven volunteers and five lung cancer patients were scanned with two BH and one 3D cine series per subject to compare the 1‐step conventional and 2‐step hybrid DIR using: (a) the ground truth in the phantom, (b) highR‐BH references, which were used to simulate 3D cine images by down‐sampling and Rayleigh‐noise‐adding, and (c) cross‐verification between two TR‐4DMRI images reconstructed from two BHs. To assess DIR improvement, 8‐17 blood vessel bifurcations were used in volunteers, and lung tumor position, size, and shape were used in phantom and patients, together with the voxel intensity correlation (VIC), structural similarity (SSIM), and cross‐consistency check (CCC).

Results

The 2‐step hybrid DIR improves contrast and DIR accuracy. In volunteers, it improves low‐contrast alignment from 6.5 ± 1.8 mm to 3.3 ± 1.0 mm. In phantom, it improves tumor center of mass alignment (COM = 1.3 ± 0.2 mm) and minimizes DIR directional difference. In patients, it produces almost‐identical tumor COM, size, and shape (dice> 0.85) as the reference. The VIC and SSIM are significantly increased and the number of CCC outliers are reduced by half.

Conclusion

The 2‐step hybrid DIR improves low‐contrast‐tissue alignment and increases lung tumor fidelity. It is recommended to adopt the 2‐step hybrid DIR for TR‐4DMRI reconstruction.
Cellphone addiction explains how cellphones impair learning for lecture materials
Authors: Lee Seungyeon , McDonough Ian M. , Mendoza Jessica S. , Brasfield Mikenzi B. , Enam Tasnuva , Reynolds Catherine , Pody Benjamin C.
Published: September 2020

Students' cellphone use has been related to poorer learning, possibly due to greater distraction. This study investigated whether cellphone‐related anxiety, addiction, and disconnection were related to distraction and learning as well as how practical educational policies could minimize negative effects. Participants (N = 218) watched a video lecture and were divided into two groups: cellphone‐allowed for academic use (Use‐Cellphone Group) and no cellphone instruction (No‐Instruction Group). During the lecture, participants received several anonymous text messages and overt distracted was measured. Learning was assessed via a test following the video. Our findings showed that participants in the Use‐Cellphone Group experienced a greater degree of distraction and worse test performance than those in the No‐Instruction Group. Only cellphone addiction and distractedness played key roles in impacting the effects of condition on test performance. Thus, allowing cellphones in class may exacerbate existing cellphone addiction behaviors and impair learning.
Evolution of Systemic Sclerosis–Associated Interstitial Lung Disease One Year After Hematopoietic Stem Cell Transplantation or Cyclophosphamide
Authors: Ciaffi Jacopo , van Leeuwen Nina M. , Boonstra Maaike , Kroft Lucia J. M. , Schouffoer Anne A. , Ninaber Maarten K. , Huizinga Tom W. J. , de Vries‐Bouwstra Jeska K.
Published: September 2020

Objective

Hematopoietic stem cell transplantation (HSCT) and cyclophosphamide (CYC) are treatment options for progressive systemic sclerosis associated with interstitial lung disease (SSc‐ILD). The aims of our retrospective observational study were to evaluate: 1) the evolution of SSc‐ILD in SSc patients treated with HSCT (assessed by high‐resolution computed tomography [HRCT]; a group of patients treated with CYC was included as frame of reference); 2) how results of pulmonary function tests (PFTs) are associated with HRCT findings; and 3) which factors predict ILD reduction.

Methods

We semiquantitatively scored total ILD extent, reticulations, and ground‐glass opacities (GGO) scores at baseline and at the 1‐year HRCTs of SSc patients treated with HSCT or CYC. Linear association between changes in HRCT scores and PFT results and predictors of ILD improvement were studied.

Results

We included 51 patients (those treated with HSCT [n = 20] and those treated with CYC [n = 31]). The mean change in total ILD score was –5.1% (95% confidence interval [95% CI] –10.2, 0.0) in the HSCT treatment group (P = 0.050), and –1.0% (95% CI –4.3, 2.3) in the CYC treatment group (P = 0.535). For all patients, the evolution of HRCT scores was weakly associated with relative changes in PFT results. In univariate logistic regression, higher ground‐glass opacities, higher total ILD, and lower single‐breath diffusing capacity for carbon monoxide scores at baseline predicted improvement of ILD extent after treatment, but a multivariable model could not be built to assess independency of predictors.

Conclusion

One year after treatment with HSCT, a nonsignificant but clear reduction of SSc‐ILD extent was observed. Changes in PFT results were associated with changes in HRCT scores but the correlation was weak and cannot be considered conclusive.
Phase‐Dependent Band Gap Engineering in Alloys of Metal‐Semiconductor Transition Metal Dichalcogenides
Authors: Wang Shuxi , Cavin John , Hemmat Zahra , Kumar Khagesh , Ruckel Alexander , Majidi Leily , Gholivand Hamed , Dawood Radwa , Cabana Jordi , Guisinger Nathan , Klie Robert F. , Khalili‐Araghi Fatemeh , Mishra Rohan , Salehi‐Khojin Amin
Published: September 2020

Bandgap engineering plays a critical role in optimizing the electrical, optical and (photo)‐electrochemical applications of semiconductors. Alloying has been a historically successful way of tuning bandgaps by making solid solutions of two isovalent semiconductors. In this work, a novel form of bandgap engineering involving alloying non‐isovalent cations in a 2D transition metal dichalcogenide (TMDC) is presented. By alloying semiconducting MoSe2 with metallic NbSe2, two structural phases of Mo0.5Nb0.5Se2, the 1T and 2H phases, are produced each with emergent electronic structure. At room temperature, it is observed that the 1T and 2H phases are semiconducting and metallic, respectively. For the 1T structure, scanning tunneling microscopy/spectroscopy (STM/STS) is used to measure band gaps in the range of 0.42–0.58 at 77 K. Electron diffraction patterns of the 1T structure obtained at room temperature show the presence of a nearly commensurate charge density wave (NCCDW) phase with periodic lattice distortions that result in an uncommon 4 × 4 supercell, rotated approximately 4° from the lattice. Density‐functional‐theory calculations confirm that local distortions, such as those in a NCCDW, can open up a band gap in 1T‐Mo0.5Nb0.5Se2, but not in the 2H phase. This work expands the boundaries of alloy‐based bandgap engineering by introducing a novel technique that facilitates CDW phases through alloying.
Thermally Activated Delayed Fluorescence Sensitization for Highly Efficient Blue Fluorescent Emitters
Authors: Abroshan Hadi , Zhang Yadong , Zhang Xiaoqing , Fuentes‐Hernandez Canek , Barlow Stephen , Coropceanu Veaceslav , Marder Seth R. , Kippelen Bernard , Brédas Jean‐Luc
Published: September 2020

Hyperfluorescence is emerging as a powerful strategy to develop optoelectronic devices with high‐color purity and enhanced stability. It requires appropriate integration of a sensitizer displaying efficient thermally activated delayed fluorescence (TADF) and an emitter displaying strong, narrow‐band fluorescence. Here, through a joint computational and experimental approach, an unprecedented, end‐to‐end systems level description of the electronic and optical processes that take place in a hyperfluorescent emissive layer composed of a TADF sensitizer, 2,5‐bis(2,6‐di(9H‐carbazol‐9‐yl)phenyl)‐1,3,4‐oxadiazole (4CzDPO), and a fluorescent emitter, 2,5,8,11‐tetra‐tert‐butylperylene (TBPe) is provided. The photophysical properties measurement of the emissive layer is combined with the computational determination of the electronic properties, film morphology, and excitation transfer phenomena. The Förster resonance energy transfer rates from 4CzDPO to TBPe are on the order of 1011 s−1, considerably higher than the radiative and nonradiative recombination rates for 4CzDPO. These features ensure nearly complete energy transfer to TBPe, leading to a five‐fold increase in the photoluminescence quantum yields in the 4CzDPO:TBPe system in comparison to neat films of 4CzDPO. This approach highlights the factors that can provide efficient energy transfer from TADF molecules to fluorescent emitters, suppress energy transfer among TADF molecules, and avoid the need for a host material within the emissive layer.
High Fidelity Bidirectional Neural Interfacing with Carbon Fiber Microelectrodes Coated with Boron‐Doped Carbon Nanowalls: An Acute Study
Authors: Hejazi Maryam A. , Tong Wei , Stacey Alastair , Sun Shi H. , Yunzab Molis , Almasi Ali , Jung Young Jun , Meffin Hamish , Fox Kate , Edalati Khatereh , Nadarajah Athavan , Prawer Steven , Ibbotson Michael R. , Garrett David. J
Published: September 2020

Implantable electrodes that can communicate with a small, selective group of neurons via both neural stimulation and recording are critical for the development of advanced neuroprosthetic devices. Microfiber electrodes with neuron‐scale cross‐sections have the potential to improve the spatial resolution for both stimulation and recording, while minimizing the chronic inflammation response after implantation. In this work, glass insulated microfiber electrodes are fabricated by coating carbon fibers with boron‐doped carbon nanowalls. The coating significantly improves the electrochemical properties of carbon fibers, leading to a charge injection capacity of 7.82  ± 0.35 mC cm−2, while retaining good flexibility, stability and biocompatibility. When used for neural interfacing, the coated microelectrodes successfully elicit localized stimulation responses in explanted retina, and are also able to detect signals from single neurons, in vivo with a signal‐to‐noise ratio as high as 6.7 in an acute study. This is the first report of using carbon nanowall coated carbon fibers for neural interfacing.
Flexible Supercapacitor Based on Organohydrogel Electrolyte with Long‐Term Anti‐Freezing and Anti‐Drying Property
Authors: Li Xilong , Lou Dongyang , Wang Hongyang , Sun Xiaoyi , Li Juan , Liu You‐Nian
Published: September 2020

Hydrogel electrolytes have spurred the development of flexible energy storage devices by endowing them with liquid‐like ion transport and solid‐like mechanical elasticity. However, traditional hydrogel electrolytes always lose these functions in climate change because the internal water undergoes freezing and/or dehydration. In this work, a flexible supercapacitor (OHEC) is assembled based on the organohydrogel electrolyte (OHE) and activated carbon electrode material. The OHE is composed of PAMPS/PAAm double‐network hydrogel soaked from 4 m LiCl/ethylene glycol and exhibits good conductivities (1.9 and 22.9 mS cm−1 at −20 and 25 °C, respectively). The OHEC exhibits broad temperature adaptability (from −20 to 80 °C) and extraordinary resistance to mechanical damage (above 100 kg crushing). The OHEC avoids the polarization at low temperatures and retains 77.8% capacitance retention after storage at −20 °C for 30 days. Without extra sealed packaging, the OHEC maintains remarkable cycling stability (only 8.7% capacitance decay after 10 000 cycles) and retains 77.3% capacitance at 80 °C after 56 h. The outstanding anti‐drying performance and improved interfacial compatibility of OHEC account for the good durability in the high‐temperature environments. Additionally, other salts (such as LiClO4, NaCl, and KCl) with favorable solubility in ethylene glycol can also serve in OHEs for wide temperature range supercapacitors.
Fighting against Drug‐Resistant Tumors using a Dual‐Responsive Pt(IV)/Ru(II) Bimetallic Polymer
Authors: Zeng Xiaolong , Wang Yufei , Han Jianxiong , Sun Wen , Butt Hans‐Jürgen , Liang Xing‐Jie , Wu Si
Published: September 2020

Drug resistance is a major problem in cancer treatment. Herein, the design of a dual‐responsive Pt(IV)/Ru(II) bimetallic polymer (PolyPt/Ru) to treat cisplatin‐resistant tumors in a patient‐derived xenograft (PDX) model is reported. PolyPt/Ru is an amphiphilic ABA‐type triblock copolymer. The hydrophilic A blocks consist of biocompatible poly(ethylene glycol) (PEG). The hydrophobic B block contains reduction‐responsive Pt(IV) and red‐light‐responsive Ru(II) moieties. PolyPt/Ru self‐assembles into nanoparticles that are efficiently taken up by cisplatin‐resistant cancer cells. Irradiation of cancer cells containing PolyPt/Ru nanoparticles with red light generates 1O2, induces polymer degradation, and triggers the release of the Ru(II) anticancer agent. Meanwhile, the anticancer drug, cisplatin, is released in the intracellular environment via reduction of the Pt(IV) moieties. The released Ru(II) anticancer agent, cisplatin, and the generated 1O2 have different anticancer mechanisms; their synergistic effects inhibit the growth of drug‐resistant cancer cells. Furthermore, PolyPt/Ru nanoparticles inhibit tumor growth in a PDX mouse model because they circulate in the bloodstream, accumulate at tumor sites, exhibit good biocompatibility, and do not cause side effects. The results demonstrate that the development of stimuli‐responsive multi‐metallic polymers provides a new strategy to overcome drug resistance.
Recent Technological Advances in Fabrication and Application of Organic Electrochemical Transistors
Authors: Chen Shuai , Surendran Abhijith , Wu Xihu , Lee Sang Yeon , Stephen Meera , Leong Wei Lin
Published: September 2020

Organic electrochemical transistors (OECTs), where conjugated polymers undergo doping/dedoping from an electrolyte, are widely studied for applications ranging from switching elements, artificial synapses to transducers for biological sensing. The concurrent transport of electronic and ionic charges within the channel provide OECTs with excellent amplification capability and efficient ion‐to‐electron transduction at low operating voltages (<1 V). Herein, the latest research advances in the fabrication techniques and applications of OECTs are summarized. Particular focus is given on the emerging applications including sensors, neuromorphic devices, and electrophysiological monitoring. Finally, the future challenges and opportunities of conventional OECTs and novel all‐solid‐state OECTs are discussed.
Tunable Infrared Plasmon Response of Lithographic Sn‐doped Indium Oxide Nanostructures
Authors: Kapetanovic Viktor , Bicket Isobel Claire , Lazar Sorin , Lagos Maureen Joel , Botton Gianluigi Andrea
Published: September 2020

Transparent conductive oxides (TCOs) have strong potential for plasmonic applications. Given their easily tunable properties and low energy response, significant challenges in the controlled fabrication and precise characterization of TCOs must be better understood before this potential can be realized. Here, the mid‐ to near‐infrared plasmonic response of Sn‐doped In2O3 (ITO) nanostructures is presented, fabricated top‐down using electron beam lithography and radio‐frequency sputtering. These equilateral ITO triangles of different side lengths are imaged at high spatial and energy resolution with monochromated electron energy loss spectroscopy (EELS) in a scanning transmission electron microscope. Applying the Richardson–Lucy (RL) deconvolution algorithm to experimental EELS spectra reveals localized surface plasmon (LSP) excitations between 150 and 550 meV and a 730 meV bulk plasmon. This very‐low‐energy response to an electron beam is compared with boundary element method simulations of nanostructures. These simulations use the dielectric functions of continuous thin films of the same materials, characterized by ellipsometry, 4‐point probe, and Hall effect tests. Additionally, upon rapid thermal annealing of ITO, blue‐shifts in LSP energy, and longer LSP lifetimes are examined as a consequence of an amorphous‐to‐polycrystalline transformation and an increase in the free carrier density.
Photolithographic Fabrication of Upconversion Barcodes for Multiplexed Molecular Detection
Authors: Zeng Xiao , Vanga Sudheer Kumar , Poh Eng Tuan , Shi Yi , Sow Chorng Haur , Bettiol Andrew Anthony , Liu Xiaogang
Published: September 2020

The demands of clinical diagnostics and genetic analysis for high‐performance multiplex detection systems have driven substantial advancement from planar microarrays to suspension arrays for accurate encoding, inventorying, and detecting extensive databases of biomolecules. Despite the multitude of related works and the commercial availability of nanostructured arrays for biodetection, it remains challenging to develop biodetection modules of massive coding permutation with high production rates and fast reaction kinetics . Herein, the concurrent improvement in both production and coding capacities without compromising detection kinetics is reported using lithography‐based upconversion barcodes as the basis for bioassay detection modules. This method exploits microstructural forms of dense graphical encoding, with barcode production up to 109 per run at extensive color permutations. The upconversion barcoding technique requires a million times lower analyte consumption compared to currently available technologies. Moreover, the use of upconversion barcodes is demonstrated in a DNA hybridization test with high target specificity, low detection limit, and ease of flexible surface bioconjugation, enabling potential development of biomarkers in the analysis of massive proteomics, genomics, and metabolomics data.
Co(III)salen Catalyzed Enantioselective C3‐Indolylation of Spiro‐Epoxyoxindoles and Its Mechanistic Studies
Authors: Hajra Saumen , Roy Sayan , Mondal Ananda Shankar
Published: September 2020

Catalytic asymmetric C3‐indolylation of N‐protected spiro‐epoxyoxindoles has been developed for the access of 3‐(3‐indolyl)‐oxindole methanols with excellent enantioselectivity (ee up to >99%). The widespread substrate scope and easily accessible Co(III)‐salen over 1,1′‐Spirobiindane‐7,7′‐diol phosphoric acid prove our condition to be more beneficial than the chiral Brønsted acid‐catalyzed reaction. Further, kinetic resolution of spiro‐epoxides is achieved in high enantiomeric excess under certain conditions. The detailed mechanistic study endorses that the feedback inhibition played a key role which restricts the dynamic kinetic resolution process. Besides it also revealed the SN2′ mechanism for the Co(III)‐salen catalysed C3‐indolylation of spiro‐epoxyoxindoles.

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Catalytic Enantioselective Bromoaminocyclization and Bromocycloetherification
Authors: Wang Haitao , Zhong Haijing , Xu Xi , Xu Wei , Jiang Xiaojian
Published: September 2020

We apply a chiral anionic phase‐transfer system for the catalytic asymmetric bromoaminocyclization and bromocycloetherification of momo‐functional benzo‐cyclic alkenes. Various brominated tricyclic benzo‐heterocycles were produced with up to 99% yields and 99% enantiomeric excess. The resulting enantioenriched hexahydro‐benzoindoles are key building blocks of bioactive molecules.

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Recent Advances in Catalytic Enantioselective Synthesis of Fluorinated α‐ and β‐Amino Acids
Authors: Zhang Xue‐Xin , Gao Yang , Hu Xiao‐Si , Ji Cong‐Bin , Liu Yun‐Lin , Yu Jin‐Sheng
Published: September 2020

Enantioenriched fluorinated α‐ and β‐amino acids are often encountered in numerous pharmaceuticals and bioactive molecules, and also of great importance as probes in PET and NMR for studying the behavior of enzymes and for incorporation into peptides and drug candidates. Among various synthetic strategies developed, catalytic enantioselective synthesis proves to be one of the most facile and powerful protocols to construct such privileged structures. The past decade has witnessed considerable progress in the catalytic enantioselective construction of chiral fluorinated α‐ and β‐amino acid derivatives with structural diversity. In this review, we summarize these impressive achievements according to the bond‐forming way of fluorinated α‐ or β‐amino acids, respectively, and underline the remaining challenges. This information would provide important guidance and some inspiration for the researchers engaged in organic fluorine and medicinal chemistry.

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EGF Relays Signals to COP1 and Facilitates FOXO4 Degradation to Promote Tumorigenesis
Authors: Choi Hyun Ho , Zou Shaomin , Wu Jian‐lin , Wang Huashe , Phan Liem , Li Kai , Zhang Peng , Chen Daici , Liu Qingxin , Qin Baifu , Nguyen Thu Anh Thai , Yeung Sai‐Ching J. , Fang Lekun , Lee Mong‐Hong
Published: September 2020

Forkhead‐Box Class O 4 (FOXO4) is involved in critical biological functions, but its response to EGF‐PKB/Akt signal regulation is not well characterized. Here, it is reported that FOXO4 levels are downregulated in response to EGF treatment, with concurrent elevation of COP9 Signalosome subunit 6 (CSN6) and E3 ubiquitin ligase constitutive photomorphogenic 1 (COP1) levels. Mechanistic studies show that CSN6 binds and regulates FOXO4 stability through enhancing the E3 ligase activity of COP1, and that COP1 directly interacts with FOXO4 through a VP motif on FOXO4 and accelerates the ubiquitin‐mediated degradation of FOXO4. Metabolomic studies demonstrate that CSN6 expression leads to serine and glycine production. It is shown that FOXO4 directly binds and suppresses the promoters of serine‐glycine‐one‐carbon (SGOC) pathway genes, thereby diminishing SGOC metabolism. Evidence shows that CSN6 can regulate FOXO4‐mediated SGOC gene expression. Thus, these data suggest a link of CSN6‐FOXO4 axis and ser/gly metabolism. Further, it is shown that CSN6‐COP1‐FOXO4 axis is deregulated in cancer and that the protein expression levels of CSN6 and FOXO4 can serve as prognostic markers for cancers. The results illustrate a pathway regulation of FOXO4‐mediated serine/glycine metabolism through the function of CSN6‐COP1 axis. Insights into this pathway may be strategically designed for therapeutic intervention in cancers.
The Downs and Ups of the SNAP Caseload: What Matters?
Authors: Dickert‐Conlin Stacy , Fitzpatrick Katie , Stacy Brian , Tiehen Laura
Published: September 2020

Beginning in the 1990s, states have received unprecedented flexibility to determine Supplemental Nutrition Assistance Program (SNAP) eligibility and program administration. We find state SNAP policies accounted for nearly half of the 2000–2016 caseload increase. State economic conditions also play an important role in caseload changes, accounting for almost half of the 2007 through 2013 increase. Within distinct periods of our 1990–2016 data, policy and the economy make different contributions to caseload changes. Policy simulations indicate that mandating states to maintain their 2000 SNAP policies, prior to the greatest expansion in latitude, would have lowered 2000–2016 caseload growth by 38%.
A multicenter study evaluating the effectiveness and safety of single‐dose low molecular weight iron dextran vs single‐dose ferumoxytol for the treatment of iron deficiency
Authors: Cohen Jonathan , Khudanyan Arpine , Lu Jessica , Wing Jason , Olson Sven , Deloughery Thomas , Shatzel Joseph J.
Published: September 2020

There are multiple intravenous (IV) iron formulations available, of which several may be administered as single‐dose infusions such as low‐molecular weight iron dextran (LMWID), ferumoxytol, ferric carboxymaltose, and ferric derisomaltose. However, administration of ferumoxytol as a single‐dose infusion is off‐label as it is approved as a two‐dose series. Previous studies of ferumoxytol alone support the effectiveness and safety of the single‐dose regimen, but there is a paucity of data directly comparing single‐dose ferumoxytol to other single‐dose IV iron formulations. This multicenter cohort study sought to affirm the safety and effectiveness of single‐dose ferumoxytol compared to single‐dose LMWID. Overall, 906 patients who received single‐dose LMWID (n = 439) or ferumoxytol (n = 467) were identified, of whom 351 met criteria for the primary effectiveness endpoint defined as median change in hemoglobin (Hb), hematocrit (Hct), and ferritin 8 to 12 weeks from baseline. All 906 patients were included for the secondary analysis evaluating the incidence of adverse events (AE) and requirement of additional IV iron infusions. Median change in Hb (LMWID 0.5 g/dL; ferumoxytol 0.8 g/dL; P = .24), Hct (LMWID 1.1%; ferumoxytol 1.25%; P = .89), and ferritin (LMWID 87 ng/dL; ferumoxytol 71 ng/dL; P = .47) was not significantly different between groups. Both groups experienced similar rates of AEs (LMWID 2.3%; ferumoxytol 2.8%; P = .63). The LMWID patients more frequently required additional IV iron infusions (LMWID 28.5%; ferumoxtyol 16.1%; P < .001). These findings support that single‐dose ferumoxytol is effective and safe, and that patients may require fewer additional infusions compared to patients who received LMWID.
The Active Site of a Prototypical “Rigid” Drug Target is Marked by Extensive Conformational Dynamics
Authors: Singh Himanshu , Das Chandan K. , Vasa Suresh K. , Grohe Kristof , Schäfer Lars V. , Linser Rasmus
Published: September 2020

Drug discovery, in particular optimization of candidates using medicinal chemistry, is generally guided by structural biology. However, for optimizing binding kinetics, relevant for efficacy and off‐target effects, information on protein motion is important. Herein, we demonstrate for the prototypical textbook example of an allegedly “rigid protein” that substantial active‐site dynamics have generally remained unrecognized, despite thousands of medicinal‐chemistry studies on this model over decades. Comparing cryogenic X‐ray structures, solid‐state NMR on micro‐crystalline protein at room temperature, and solution NMR structure and dynamics, supported by MD simulations, we show that under physiologically relevant conditions the pocket is in fact shaped by pronounced open/close conformational‐exchange dynamics. The study, which is of general significance for pharmacological research, evinces a generic pitfall in drug discovery routines.
Carbid‐Dihydride: kohlenstoffhaltige Spezies identifiziert in der Ta4+‐vermittelten Methandehydrierung
Authors: Lengyel Jozef , Levin Nikita , Wensink Frank J. , Lushchikova Olga V. , Barnett Robert N. , Landman Uzi , Heiz Ueli , Bakker Joost M. , Tschurl Martin
Published: September 2020

Die Produkte der Methandehydrierung von Ta4+ Clustern in der Gasphase werden mittels Infrarot Multipler‐Photonendissoziationsspektroskopie (IRMPD) in Verbindung mit quantenchemischen Rechnungen strukturell charakterisiert. Die erhaltenen Spektren von [4Ta,C,2H]+ offenbaren eine Dominanz von Schwingungsbanden einer H2Ta4C+ Carbid‐Dihydridstruktur gegenüber deren eines HTa4CH+ Carbin‐Hydrids, wie Untersuchungen verschiedener Isotopologe zweifelsfrei zeigen. Da die Dehydrierung von Methan durch Kationen M+ typischerweise über eine Bildung von MCH2+ Carbenen oder HMCH+ Carbin‐Hydridstrukturen erfolgt, legt die Beobachtung einer H2MC+ Carbid‐Dihydridstruktur nahe, dass es notwendig ist, dieser oft vernachlässigten Klasse kohlenstoffhaltiger Intermediate in Reaktionen von Metallen mit Kohlenwasserstoffen Beachtung zu schenken.
Antioxidative Stannous Oxalate Derived Lead‐Free Stable CsSnX3 (X=Cl, Br, and I) Perovskite Nanocrystals
Authors: Kang Cuiting , Rao Huashang , Fang Yueping , Zeng Jiejun , Pan Zhenxiao , Zhong Xinhua
Published: September 2020

Lead‐free CsSnX3 perovskite NCs are becoming a promising alternative to CsPbX3 (X=Cl, Br, I), but suffer from extremely poor stability. Herein, we highlight the significant effect of SnII precursors used in the synthesis on the stability of the resultant CsSnX3 NCs. A method is proposed for synthesizing CsSnX3 NCs using Cs2CO3, SnC2O4, and NH4X as corresponding constituent precursors, wherein the ratio of reactants can be easily adjusted. Stable CsSnX3 NCs can be obtained with the use of antioxidative SnC2O4 as the SnII precursor. Experimental results show that the improvement of NCs stability is mainly ascribed to the role of oxalate in the SnC2O4 precursor. Oxalate ion has a strong antioxidative ability and can effectively inhibit the oxidation of SnII during the synthesis. Besides, oxalate as a bidentate capping ligand is shown to be coordinated on the surface of formed NCs. This can not only passivate the uncoordinated Sn on the surface but also prevent the oxidation of the NCs.
Single‐Scan Selective Excitation of Individual NMR Signals in Overlapping Multiplets
Authors: Kiraly Peter , Kern Nicolas , Plesniak Mateusz P. , Nilsson Mathias , Procter David J. , Morris Gareth A. , Adams Ralph W.
Published: September 2020

2D NMR is an immensely powerful structural tool but it is time‐consuming. Targeting individual chemical groups by selective excitation in a 1D experiment can give the information required far more quickly. A major problem, however, is that proton NMR spectra are often extensively overlapped, so that in practice only a minority of sites can be selectively excited. Here we overcome that problem using a fast, single‐scan method that allows selective excitation of the signals of a single proton multiplet even where it is severely overlapped by other multiplets. The advantages of the method are illustrated in a selective 1D NOESY experiment, the most efficient way to determine relative configuration unambiguously by NMR. The new approach presented here has the potential to broaden significantly the applicability of selective excitation and unlock its real potential for many other experiments.
Effects of Anion Carriers on Capacitance and Self‐Discharge Behaviors of Zinc Ion Capacitors
Authors: Huang Zhaodong , Wang Tairan , Song Hao , Li Xinliang , Liang Guojin , Wang Donghong , Yang Qi , Chen Ze , Ma Longtao , Liu Zhuoxin , Gao Biao , Fan Jun , Zhi Chunyi
Published: September 2020

Pseudocapacitive behavior and ion hybrid capacitors can improve the energy density of supercapacitors, but research has only considered the reaction of cations during the electrochemical process, leading to a flawed mechanistic understanding. Here, the effects of various anions carriers on the electrochemical behaviors of titanium nitride‐based zinc ion capacitor (Zn‐TiN capacitor) were explored. DFT calculations revealed the stable structure of TiN‐SO4 after adsorbed process, enabling SO42− participate in the electrochemical process and construct a two‐step adsorption and intercalation energy storage mechanism, improving the capacitance and anti‐self‐discharge ability of the Zn‐TiN capacitor, which delivered an ultrahigh capacitance of 489.8 F g−1 and retained 83.92 % of capacitance even after 500 h resting time. An energy storage system involving anions in the electrochemical process can improve capacitance and anti‐self‐discharge ability of ion hybrid capacitors.
Mechanical, flame‐retarding, and creep‐recovery proprieties of ethylene–propylene–diene monomer enhanced with nano‐hydroxide for undersea tunnel sealing gasket
Authors: Wang Ze‐Nian , Shen Shui‐Long , Zhou Annan , Lyu Hai‐Min
Published: September 2020

This study investigates the mechanical, flame‐retarding, and creep‐recovery proprieties of ethylene–propylene–diene monomer (EPDM) composites. The EPDM composites are filled with different contents of nano‐Mg(OH)2 (NMH) or nano‐Al(OH)3 (NATH). To examine the effect of contents of NMH (or NATH) and seawater immersion, mechanical tests are conducted and the limiting oxygen index (LOI) method was applied. Creep‐recovery tests are then conducted to obtain the creep resistance property of EPDM composites with contents of NMH (or NATH). The microstructure of EPDM composites is investigated by using scanning electron microscopy (SEM). The results indicate that NMH (or NATH) can enhance the flame‐retarding, creep resistance, and hardness properties, whereas tensile strength and elongation at break increase at first and then decrease with increasing content of NMH (or NATH). The Findley power law and the Weibull distribution function show good correspondence with the results of creep‐recovery tests for EPDM composites. Furthermore, SEM results show good interfaces between nanoparticles and the matrix implying the mechanism of the above results.
Terahertz time domain spectroscopy of graphene and MXene polymer composites
Authors: Zeranska‐Chudek Klaudia , Lapinska Anna , Siemion Agnieszka , Jastrzębska Agnieszka M. , Zdrojek Mariusz
Published: September 2020

The rising demand for faster and more efficient electronic devices forces electronics industry to shift toward terahertz frequencies. Therefore there is a growing need for efficient, lightweight, and easy to produce absorbing materials in the terahertz range for electromagnetic interference (EMI) shielding and related applications. This study presents a study on basic optical properties of two types polymer‐based composites loaded with two‐dimensional structures—graphene and MXene phases (Ti2C). In said range, total EMI shielding efficiency (SE) and its components, the absorption coefficient (α), refractive index, and complex dielectric function are investigated. The ratio of SE absorption component to reflection component (SEABS:SER) of fabricated composites is equal or higher than 30:1 in over 80% of studied range. The fabricated composites exhibit low (<0.1) loss tangent in studied range. The addition of 1 wt% of graphene increases the composite α over 10‐fold in respect to pure polymer–up to 60 cm−1 for frequency higher than 2 THz.
A different paradigm for the colonisation of Sahul
Authors: ALLEN JIM , O'CONNELL JAMES F. , CLARKSON CHRISTOPHER , NORMAN KASIH , COX MURRAY , LAMBERT DAVID , MILLAR CRAIG , KEALY SHIMONA , STERN NICOLA , VETH PETER
Published: September 2020

Allen and O'Connell published “A different paradigm for the initial colonisation of Sahul” in the first number of Archaeology in Oceania this year (55: 1–14). We invited comments from several scholars and a riposte from the authors.
Novel 1,2,4‐triazole derivatives: Design, synthesis, anticancer evaluation, molecular docking, and pharmacokinetic profiling studies
Authors: Turky Abdallah , Sherbiny Farag F. , Bayoumi Ashraf H. , Ahmed Hany E. A. , Abulkhair Hamada S.
Published: September 2020

Three novel series of 1,2,4‐triazole derivatives were designed and synthesized as potential adenosine A2B receptor antagonists. The design of the new compounds depended on a virtual screening of a previously constructed library of compounds targeting the human adenosine A2B protein. Spectroscopic techniques including 1H nuclear magnetic resonance (NMR) and 13C NMR, and infrared and mass spectroscopy were used to confirm the structures of the synthesized compounds. The in vitro cytotoxicity evaluation was carried out against a human breast adenocarcinoma cell line (MDA‐MB‐231) using the MTT assay, and the obtained results were compared with doxorubicin as a reference anticancer agent. In addition, in silico studies to propose how the two most active compounds interact with the adenosine A2B receptor as a potential target were performed. Furthermore, a structure–activity relationship analysis was performed, and the pharmacokinetic profile to predict the oral bioavailability and other pharmacokinetic properties was also explained. Four of our designed derivatives showed promising cytotoxic effects against the selected cancer cell line. Compound 15 showed the highest activity with an IC50 value of 3.48 µM. Also, compound 20 revealed an equipotent activity with the reference cytotoxic drug, with an IC50 value of 5.95 µM. The observed IC50 values were consistent with the obtained in silico docking scores. The newly designed compounds revealed promising pharmacokinetic profiles as compared with the reference marketed drug.
Obesity‐Related Traits and the Development of Rheumatoid Arthritis: Evidence From Genetic Data
Authors: Tang Bowen , Shi Huwenbo , Alfredsson Lars , Klareskog Lars , Padyukov Leonid , Jiang Xia
Published: September 2020

Objective

To investigate the association between obesity‐related traits and risk of rheumatoid arthritis (RA).

Methods

We conducted genetic correlation analysis and a 2‐sample Mendelian randomization (MR) study, using genome‐wide genetic data based on >850,000 individuals of European ancestry. Summary statistics were collected from the largest genome‐wide association study conducted to date for body mass index (BMI; n = 806,810), waist‐to‐hip ratio (WHR; n = 697,734), WHR adjusted for BMI (WHRadjBMI; n = 694,649), and RA (ncase = 14,361, ncontrol = 43,923). We conducted cross‐trait linkage disequilibrium score regression and ρ‐HESS analyses to quantify genetic correlation between pairs of traits (causal overlap). For each obesity‐related exposure, we utilized independent, genome‐wide significant single‐nucleotide polymorphisms (P < 5 × 10−9) as instruments to perform MR analysis (causal relationship). We interrogated the causal relationship both in the general population and in a sex‐specific manner and calculated odds ratios (ORs) and 95% confidence intervals (95% CIs). Sensitivity analyses were performed to validate MR model assumptions.

Results

Despite a negligible overall genetic correlation between the 3 obesity‐related traits and RA, we found significant local genetic correlations at several regions on chromosome 6 (positions 28–29M, 30–35M, and 50–52M), highlighting a shared genetic basis. We further observed an increased risk of RA per SD increment (4.8 kg/m2) in genetically predicted BMI (OR 1.22 [95% CI 1.09–1.37]). The effect was consistent across sensitivity analyses and comparable between sexes (OR 1.22 [95% CI 1.04–1.44] in male subjects and 1.19 [95% CI 1.04–1.36] in female subjects). However, we did not find evidence supporting a causal role of either WHR (OR 0.98 [95% CI 0.84–1.14]) or WHRadjBMI (OR 0.90 [95% CI 0.79–1.04]) in RA.

Conclusion

Genetically predicted BMI significantly increases RA risk. Future studies are needed to understand the biologic mechanisms underlying this link.
Anatomy Terminology Performance is Improved by Combining Jigsaws, Retrieval Practice, and Cumulative Quizzing
Authors: Fendos Justin
Published: September 2020

Science courses containing English‐language terminology are a common implement in “English as a foreign language” (EFL) countries across the globe. In many of these countries, licensing examinations place added significance on terminology competence by requiring health science graduates to demonstrate mastery of English‐language anatomy terms. In recent years, a wealth of research has shown active learning can offer many benefits over lecture‐based, didactic approaches. Despite this work, very little has been done to test the potential of active learning in improving medical terminology performance. The present study explores this potential in two human gross anatomy lecture courses in South Korea, collecting performance and survey data from 399 undergraduates over a period of four years. Jigsaws, retrieval practice, and regular cumulative quizzing were used to mitigate three learning challenges specific to the study context: high vocabulary volume, low feelings of control over learning, and difficulties with exam preparation. The results show the reforms significantly improved both performance and learning attitudes, with students overwhelmingly favoring the use of new methods over lecture when taught using a mixture of both. Given that science learning often resembles the process of learning a foreign language, this study offers broad potential for improving terminology competence across disciplines, even for non‐EFL students.
Sustainable Supplier Selection in Megaprojects: Grey Ordinal Priority Approach
Authors: Mahmoudi Amin , Deng Xiaopeng , Javed Saad Ahmed , Zhang Na
Published: September 2020

Due to mounting environmental and social challenges, supplier selection has become one of the most critical tasks of project‐oriented organizations. Because supplier selection can affect the long‐term success and profitability of the organizations and their projects, directly, embracing sustainability can add value in the equation. Considering sustainability measures can positively guide project managers in making better decisions for the projects in the long term. Therefore, the current study attempts to provide a conceptual model for selecting the best supplier based on a sustainability framework in megaprojects. Meanwhile, decision‐making methods can be employed as a proper tool to find the best supplier. Ordinal priority approach (OPA) is a recent development in multiple criteria decision making (MCDM), while it has many benefits compared with other methods like analytic hierarchy process (AHP) and technique for order of preference by similarity to ideal solution (TOPSIS). However, this method cannot consider multiple ranks during the decision‐making process, and using an uncertainty approach feels strongly. Grey systems theory (GST) can consider uncertainties with no need for large sample or proposing membership function. Hence, the current study employed the GST to consider multiple ranks for criteria and alternatives in the OPA method. This is the first time that a sustainable supplier selection framework has been presented for megaprojects with the aid of the Grey OPA (OPA‐G) method. Finally, a case study has been examined to evaluate the performance of the proposed approach. The results show that the proposed approach can be used in real‐world situations and it has acceptable performance under uncertainty conditions.
Exploring counselling outcomes in New Zealand schools
Authors: Manthei Robert , Tuck Bryan F. , Crocket Alastair , Gardiner Brent , Agee Margaret N.
Published: September 2020

Background

School counsellors with tertiary‐level qualifications have been appointed to permanent positions in secondary schools in New Zealand for nearly 50 years. Despite their perceived importance to their schools and communities, there have been no systematic studies examining the impact of their roles on students. Nevertheless, counsellors’ roles have expanded over the years to include a wide range of mental health‐related services for students.

Aim

The purpose of this study was to explore the outcomes for the well‐being of students counselled in New Zealand secondary schools.

Method

Thirty school counsellors working in 14 secondary schools across the country during the 2019 school year provided scores on the Outcome Rating Scale (ORS; Duncan & Miller, 2000) The heroic client: Client directed, outcome informed therapy. San Francisco, CA: Jossey‐Bass, 2000) for the first and final counselling sessions of 490 students.

Results

Seventy per cent of the counselled students were females, 64% were Pākehā (European), 14% were Māori, and 22% represented other ethnicities. Their counselling tended to be brief with 69% of students having fewer than five sessions. The average ORS score for the counselled students changed positively and significantly over time. The effect size of this change (Cohen’s d = 0.87) was ‘large’. Although boys had significantly higher first and last session ORS scores than girls, the average gain score for each group was similar. The average ORS scores for all of the ethnic groups changed positively over time, and their average gains were similar.

Discussion

The observed changes over time associated with counselling were not unlike those observed overseas. The findings are notable given that in every participating school the ratio of counsellors to students (1:668) far exceeded ratios recommended by the American School Counselor Association (ASCA; 1:250) and the New Zealand Association of Counsellors (NZAC; 1:400).
Lavandula dentata from Italy: Analysis of Trichomes and Volatiles
Authors: Giuliani Claudia , Bottoni Martina , Ascrizzi Roberta , Milani Fabrizia , Papini Alessio , Flamini Guido , Fico Gelsomina
Published: September 2020

This study presented a micromorphological and phytochemical survey on Lavandula dentata L. cultivated at the Ghirardi Botanic Garden (Toscolano Maderno, BS, Italy). The morphological investigation revealed the presence of peltate, short‐ and medium‐stalked capitate trichomes. The histochemical survey showed terpene production by peltates and medium‐stalked capitates, hydrophilic secretions by short‐stalked capitates. The phytochemical survey was developed on leaf and flower volatile organic compounds (VOCs) and on the essential oil (EO) from the flowering aerial parts. The VOC profiles represented an element of novelty and were dominated by oxygenated monoterpenes, among which 1,8‐cineole and β‐pinene were the most abundant (77.40 %, 7.11 % leaves; 81.08 %, 10.46 % flowers). The EO of L. dentata was dominated by oxygenated monoterpenes with a high percentage of 1,8‐cineole (69.08 %), followed by β‐pinene, trans‐pinocarveol and myrtenal. Evaluations about the ecological role, the potential biological activity and the sensory attributes were proposed, based on literature contributions.
Preparation and Bioactivity of Iridium(III) Phenanthroline Complexes with Halide Ions and Pyridine Leaving Groups
Authors: Liu Xicheng , Shao Mingxiao , Liang Congcong , Guo Jinghang , Wang Guangxuan , Yuan Xiang‐Ai , Jing Zhihong , Tian Laijin , Liu Zhe
Published: September 2020

A series of half‐sandwich structural iridium(III) phenanthroline (Phen) complexes with halide ions (Cl−, Br−, I−) and pyridine leaving groups ([(η5‐CpX)Ir(Phen)Z](PF6)n, Cpx: electron‐rich cyclopentadienyl group, Z: leaving group) have been prepared. Target complexes, especially the Cpxbiph (biphenyl‐substituted cyclopentadienyl)‐based one, showed favourable anticancer activity against human lung cancer (A549) cells; the best one (Ir8) was almost five times that of cisplatin under the same conditions. Compared with complexes involving halide ion leaving groups, the pyridine‐based one did not display hydrolysis but effectively caused lysosomal damage, leading to accumulation in the cytosol, inducing an increase in the level of intracellular reactive oxygen species and apoptosis; this indicated an anticancer mechanism of oxidation. Additionally, these complexes could bind to serum albumin through a static quenching mechanism. The data highlight the potential value of half‐sandwich iridium(III) phenanthroline complexes as anticancer drugs.
Papillary muscle rupture after transcatheter aortic valve implantation
Authors: Morita Yusuke , Endo Akihiro , Tanabe Kazuaki
Published: September 2020

Catheter‐induced mitral regurgitation (MR) caused by mitral papillary muscle rupture can be a fatal complication of transcatheter aortic valve implantation (TAVI). We report a case involving an 89‐year‐old man who presented with symptomatic severe aortic stenosis. In addition, preoperative echocardiography showed accessory mitral valve tissue. Although moderate MR developed immediately after TAVI, severe MR caused by anterolateral papillary muscle rupture occurred 3 months after TAVI. As only a few case series have been published, our case report adds to the evidence base for this treatment strategy.
Primary bone lymphoma of the ilium successfully treated without radiation
Authors: Nguyen Charles B. , Li Monica , Verstovsek Gordana , Sen Urmi , Swierenga Christi , Huang Quillan , Rivero Gustavo , Yellapragada Sarvari V.
Published: September 2020

The addition of radiation therapy to chemotherapy and impact on outcomes in primary bone lymphoma is not clear. Nonetheless, tumor location must be considered as radiation to marrow‐rich bone areas can lead to myelosuppression and myelotoxicity.