bluuebunny/crossref_metadata_2025_split huggingface dataset:
Clinicoradiological Features in Progressive Supranuclear Palsy Comorbid with Argyrophilic Grains
Authors: Sakurai Keita , Kaneda Daita , Morimoto Satoru , Uchida Yuto , Inui Shohei , Kimura Yasuyuki , Kato Takashi , Ito Kengo , Hashizume Yoshio 
Published: April 2022

ABSTRACTBackgroundContrary to pure cases, the influence of comorbid argyrophilic grain disease (AGD) in progressive supranuclear palsy (PSP) has not been sufficiently evaluated.ObjectivesWe compared the clinicoradiological features of 12 patients with PSP with (PSPw/AG) and 8 patients without AGD (PSPw/oAG).MethodsMedical records and magnetic resonance imaging were checked retrospectively from a single brain bank database.ResultsOther than AGD, no differences were observed in any other neurodegenerative pathologies between the 2 groups. Ages at onset and deaths of patients with PSPw/AG were higher than those of patients with PSPw/oAG (77.9 ± 4.9 vs. 68.9 ± 5.9, and 87.0 ± 5.7 vs. 78.1 ± 5.0; P = 0.003 and P = 0.002, respectively). In addition to the later onset of motor symptoms, initial amnestic presentations were limited to 5 patients with PSPw/AG. Both characteristic midbrain atrophy and severe ambient gyrus atrophy were detected exclusively in 8 patients with PSPw/AG.ConclusionsInitial amnestic presentations and ambient gyrus atrophy may be characteristic of PSPw/AG.
Ultra‐high dose rate radiation production and delivery systems intended for FLASH
Authors: Farr Jonathan , Grilj Veljko , Malka Victor , Sudharsan Srinivasan , Schippers Marco 
Published: April 2022

AbstractHigher dose rates, a trend for radiotherapy machines, can be beneficial in shortening treatment times for radiosurgery and mitigating the effects of motion. Recently, even higher doses (e.g., 100 times greater) have become targeted because of their potential to generate the FLASH effect (FE). We refer to these physical dose rates as ultra‐high (UHDR). The complete relationship between UHDR and the FE is unknown. But UHDR systems are needed to explore the relationship further and to deliver clinical UHDR treatments, where indicated. Despite the challenging set of unknowns, the authors seek to make reasonable assumptions to probe how existing and developing technology can address the UHDR conditions needed to provide beam generation capable of producing the FE in preclinical and clinical applications. As a preface, this paper discusses the known and unknown relationships between UHDR and the FE. Based on these, different accelerator and ionizing radiation types are then discussed regarding the relevant UHDR needs. The details of UHDR beam production are discussed for existing and potential future systems such as linacs, cyclotrons, synchrotrons, synchrocyclotrons, and laser accelerators. In addition, various UHDR delivery mechanisms are discussed, along with required developments in beam diagnostics and dose control systems.
Mitigating transmit‐B1 artifacts by predicting parallel transmission images with deep learning: A feasibility study using high‐resolution whole‐brain diffusion at 7 Tesla
Authors: Ma Xiaodong , Uğurbil Kâmil , Wu Xiaoping 
Published: April 2022

PurposeTo propose a novel deep learning (DL) approach to transmit‐B1 (B1+)‐artifact mitigation without direct use of parallel transmission (pTx), by predicting pTx images from single‐channel transmission (sTx) images.MethodsA deep encoder–decoder convolutional neural network was constructed and trained to learn the mapping from sTx to pTx images. The feasibility was demonstrated using 7 T Human‐Connectome Project (HCP)‐style diffusion MRI. The training dataset comprised images acquired on 5 healthy subjects using commercial Nova RF coils. Relevant hyperparameters were tuned with a nested cross‐validation, and the generalization performance evaluated using a regular cross‐validation.ResultsOur DL method effectively improved the image quality for sTx images by restoring the signal dropout, with quality measures (including normalized root‐mean‐square error, peak SNR, and structural similarity index measure) improved in most brain regions. The improved image quality was translated into improved performances for diffusion tensor imaging analysis; our method improved accuracy for fractional anisotropy and mean diffusivity estimations, reduced the angular errors of principal eigenvectors, and improved the fiber orientation delineation relative to sTx images. Moreover, the final DL model trained on data of all 5 subjects was successfully used to predict pTx images for unseen new subjects (randomly selected from the 7 T HCP database), effectively recovering the signal dropout and improving color‐coded fractional anisotropy maps with largely reduced noise levels.ConclusionThe proposed DL method has potential to provide images with reduced B1+ artifacts in healthy subjects even when pTx resources are inaccessible on the user side.
A comparative study of malocclusion and its severity in the Ottoman period and modern populations
Authors: Shalish Miriam , Hager Roee , Brin Ilana , Ben‐Bassat Yocheved , Khalifa Ahmed , Zini Avraham , Faerman Marina 
Published: April 2022

AbstractMalocclusion is a well‐known phenomenon since antiquity. Previous studies found an increase in malocclusion in the modern population. This study was undertaken to assess the frequency and severity of malocclusions in a sample of ancient skulls and to compare these findings with a modern sample, using the same examination protocol. The archaeological sample comprised 63 skulls from Dor, northern Israel, dated to the 16th–19th centuries. Skull examination was performed in maximal occlusion by using a clinically based approach. The modern sample comprised a random, ethnicity‐matched group of 340 school students, aged 11–16 years, who underwent a clinical orthodontic examination. The following parameters were recorded for both groups: Angle's classification, overjet, overbite, crowding, spacing, midlines, and crossbite. Descriptive statistics was obtained for all the parameters examined, and the results were compared between the groups. Differences were considered significant at p < 0.05. The frequency of the occlusal relationships according to Angle's classification in the two groups was different, although the difference did not reach statistical significance (p = 0.471). However, the main difference between the two groups was recorded in Angle's Class I malocclusion, which was remarkably more prevalent in the modern population, and in a higher prevalence of normal occlusion in the archaeological group. The distribution of malocclusion severity was significantly different in the two groups (p < 0.01). Frequency of crowding in the maxilla (33.9% vs. 15.4%) and mandible (55.3% vs. 29.6%) was significantly higher in the modern group (p < 0.01). The frequency of open bite was higher in the archaeological group (p < 0.01). The secular trend observed in this study could be attributed to poor oral health and inadequate food supply in the past, as well as changes in food processing over the years.
A systematic review of adherence to anticoagulation regimens in pediatric patients
Authors: Todd Kevin E. , McGrady Meghan E. , Starbuck Edith , Previtera Melissa , Luchtman‐Jones Lori 
Published: April 2022

AbstractThromboembolic disease rates are increasing in pediatric patients. Anticoagulation is prescribed for treatment and prevention of thromboembolic disease. While nonadherence to anticoagulation regimens predicts poor health outcomes in adults, data in anticoagulated pediatric patients are limited. We systematically reviewed the rates, outcomes, and predictors of anticoagulation nonadherence in the pediatric population. Out of a total of 3581 unique articles identified for review, 17 studies met inclusion criteria. These studies primarily evaluated patients with cardiac disease treated with vitamin K antagonists. Overall nonadherence rates varied from 3% to 42%, based upon population, definition of adherence, and measurement strategy. Patient age, goal international normalized ratio (INR), and number of concurrent potentially interacting medications correlated with nonadherence. Data examining the relationship between nonadherence and health outcomes were included in only two studies. Limitations of current literature, as well as critical knowledge gaps that require future study, are discussed.
The cell‐free DNA virome of 108,349 Dutch pregnant women
Authors: Linthorst Jasper , Baksi Moezammin M. M. , Welkers Matthijs R. A. , Sistermans Erik A. 
Published: April 2022

AbstractObjectiveViral infections during pregnancy are a major health concern to mother and fetus. By repurposing cell‐free Non Invasive Prenatal Testing (NIPT) sequencing data, we investigated prevalence and abundance of viral DNA in a cohort of 108,349 pregnant women.MethodCell‐free DNA (cfDNA) sequencing reads that did not map to any of the human chromosomes or mitochondrial DNA of the human reference genome build GRCh38 were aligned to 224 DNA viruses selected from the NCBI refseq viral database.ResultsIn total 443,665 reads of viral origin were detected across 42,273 samples representing 165 viral species. Several are known to be potentially harmful during pregnancy and/or childbirth, including Cytomegalovirus, Parvovirus B19 and Hepatitis B. Viral sequences were mostly detected at very low abundance. However, several cases had exceptionally high viral loads for Parvovirus B19, Hepatitis B and others. We found statistically significant associations between presence of viral DNA and gestational age, maternal age, fetal fraction, cfDNA concentration and others.ConclusionWe demonstrate the feasibility to detect viral DNA from typical genome‐wide NIPT cfDNA sequencing and describe the main characteristics of the viral DNA in our cohort. Our dataset of detected viral sequence reads is made publicly available to guide future clinical implementations.
Improving the conductivity and dimensional stability of anion exchange membranes by grafting of quaternized dendrons
Authors: Wei Xiangtai , Wu Jianrong , Jiang Hao , Zhao Xinsheng , Zhu Yuanqin 
Published: April 2022

AbstractHigh conductivity is critical for the practical applications of anion exchange membranes (AEMs) in fuel cells. In this study, a new strategy for enhanced conductivity and dimensional stability of AEMs by incorporating quaternized dendrons is proposed. Thanks to the introduced quaternized dendrons, distinct nanoscale phase separation and well‐connected ion conductive channels are formed in the as‐prepared membranes (PPO‐QG‐x). As a result, PPO‐QG‐x AEMs achieve high hydroxide conductivities up to 65.5 mS cm−1 at 20 °C and 121.5 mS cm−1 at 80 °C (IEC = 1.95 mmol g−1), while possessing good dimensional stability. Meanwhile, PPO‐QG‐x AEMs show good alkaline stability with the maximum loss in conductivity of 15.1% after treated in 2 M NaOH at 80 °C for 960 h. In addition, the single‐cell assembled with PPO‐QG‐12 membrane exhibit a peak power density of 249.4 mW cm−2 at 60 °C. Overall, this work provides a new insight to achieve high conductivity of AEMs.
Mesoporous carbons from self‐assembled polymers
Authors: Robertson Mark , Zagho Moustafa M. , Nazarenko Sergei , Qiang Zhe 
Published: April 2022

AbstractPolymer self‐assembly provides a robust and cost‐efficient nanomanufacturing platform for enabling a broad range of applications, such as microelectronics, drug delivery, and separation membranes. This review focuses on discussing the progress and opportunities of self‐assembled polymer in the synthesis of mesoporous carbons (MCs), which have aroused significant research interests over the past decades. Specifically, we will discuss the two most established approaches for converting nanostructured polymers to MCs, including templating‐based and direct pyrolysis‐based methods. We will also review the fundamental ordering mechanisms and kinetics of these polymeric systems and discuss the recent development of engineering methods for providing on‐demand control over the pore size and morphology of MCs. Additionally, this review article also includes a section focusing on the strategies to further functionalize these materials from self‐assembled polymers to enhance their performance, such as chemical activation, heteroatom doping, introduction of nanoparticles into the carbon matrix, and enhancing graphitization degree of carbon walls. Finally, a brief perspective is provided about the emerging research opportunity in this exciting field.
Structural basis for the helical filament formation of Escherichia coli glutamine synthetase
Authors: Huang Pei‐Chi , Chen Shao‐Kang , Chiang Wei‐Hung , Ho Meng‐Ru , Wu Kuen‐Phon 
Published: April 2022

AbstractEscherichia coli glutamine synthetase (EcGS) spontaneously forms a dodecamer that catalytically converts glutamate to glutamine. EcGS stacks with other dodecamers to create a filament‐like polymer visible under transmission electron microscopy. Filamentous EcGS is induced by environmental metal ions. We used cryo‐electron microscopy (cryo‐EM) to decipher the structure of metal ion (nickel)‐induced EcGS helical filament at a sub‐3Å resolution. EcGS filament formation involves stacking of native dodecamers by chelating nickel ions to residues His5 and His13 in the first N‐terminal helix (H1). His5 and His13 from paired parallel H1 helices provide salt bridges and hydrogen bonds to tightly stack two dodecamers. One subunit of the EcGS filament hosts two nickel ions, whereas the dodecameric interface and the ATP/Mg‐binding site both host a nickel ion each. We reveal that upon adding glutamate or ATP for catalytic reactions, nickel‐induced EcGS filament reverts to individual dodecamers. Such tunable filament formation is often associated with stress responses. Our results provide detailed structural information on the mechanism underlying reversible and tunable EcGS filament formation.
Theoretically exploring the bonding properties of trivalent transuranic elements with 2‐(2‐amino‐2‐oxyethoxy) acetic acid
Authors: Zhang Yiying , Wu Shouqiang , Li Anyong 
Published: April 2022

AbstractIn recent years, the extraction of actinides from high‐level liquid waste is a key step in nuclear waste disposal. However, it is difficult to separate and extract adjacent trivalent actinides An (III) due to similar electron configuration in outer layers. Therefore, studying the law of the bonding between ligands and actinides is essential for designing robust ligands. Here, we demonstrate the in‐group transuranic actinides separation ability of 2‐(2‐amino‐2‐oxoethoxy) acetic acid (HL) through quasi‐relativistic density functional theory (DFT). In the acidic environment of HCl, the extraction of An (III) is governed by cation‐exchange mechanism, forming the complexes [ML2 (H2O)2]+(M = Np, Pu, Am, Cm, Bk) with the deprotonated L− anion during the extraction process. Through calculating the molecular structure and thermodynamic properties of the complexes [ML2 (H2O)2]+, it shows that there exists weak covalent interaction between trivalent transuranic metal ions and ligands L−. Both electrostatic potential and molecular orbital analyses of the ligand L− indicate that the n‐dodecane is an excellent organic solvent for extraction of actinide ions than cyclohexanone. Bonding nature analysis validates that the interaction between An (III) and ligand L− gradually weakens from Np to Cm, and then strengthens from Cm to Bk. The peculiar extraction property of Cm3+ may be connected with its unique electronic structure. Our study may provide reference for understanding the bonding between actinides and ligands, and explore the extraction properties of ligands in different organic solvents, aiming at designing more efficient ligands for the separation of actinides.
The chirality of isotopomers of glycine compared using next‐generationQTAIM
Authors: Nie Xing , Yang Yong , Xu Tianlv , Biczysko Malgorzata , Kirk Steven R. , Jenkins Samantha 
Published: April 2022

AbstractThe effect of a deuterium (D) or tritium (T) isotope bonded to the alpha carbon of glycine is determined without the need to apply external forces, for example, electric fields or using normal mode analysis. Isotopic effects were accounted for using the mass‐dependent diagonal Born‐Oppenheimer energy correction (DBOC) at the CCSD level of theory. We calculated the stress tensor trajectories of the dominant C‐N bond within next generation quantum theory of atoms in molecules (NG‐QTAIM). S‐character chirality was discovered using the stress tensor trajectories, instead of the Cahn–Ingold–Prelog (CIP) rules, for ordinary glycine. The S‐character chirality was preserved after the substitution of the H on the alpha carbon for a D isotope but transformed to R‐character chirality after replacement with the T isotope. This reversal of the chirality depending on the presence of a single D or T isotope bound to the alpha carbon adds to the debate on the nature of the extraterrestrial origins of chirality in simple amino acids. We demonstrate that NG‐QTAIM is a promising tool for understanding isotopic induced electronic charge density changes, useful in analysis of infrared (IR) or circular dichroism (CD) spectra explaining changes in mode couplings and bands intensities or sign.
An accurate 3D augmented reality navigation system with enhanced autostereoscopic display for oral and maxillofacial surgery
Authors: Han Boxuan , Li Ruiyang , Huang Tianqi , Ma Longfei , Liang Hanying , Zhang Xinran , Liao Hongen 
Published: April 2022

AbstractBackgroundOral and maxillofacial surgery demands high precision navigation to achieve optimal surgical outcomes. Augmented reality (AR) has been a promising solution for intuitive and accurate guidance, whereas existing systems have room for improvement.MethodsWe propose a high quality and accurate in situ AR navigation system. Enhanced image quality is achieved by deploying eye tracking in lenticular‐based autostereoscopic display. Viewpoint tracking and optical tracking are integrated to assure accurate in situ images.ResultsThe proposed system can provide in situ AR images in real‐time, with a viewing angle of 59.5° × 49.1°, 3D image resolution of 0.35 × 0.21 mm, and image accuracy of 0.99 ± 0.70 mm. A maxillary drilling experiment obtains average position error of 1.12 ± 0.30 mm and localization time of 8.7 ± 3.9 s, significantly better than conventional 2D navigation system.ConclusionsThe proposed system can display high‐quality AR images and therefore reduce positioning error and operating time.
Support Vector Machine‐Based Prediction of Enantioselectivity in Fluorination of Allylic Alcohols
Authors: Yu Xinliang 
Published: April 2022

AbstractQuantitative structure‐selectivity relationship (QSSR) models in asymmetric catalytic reactions can accelerate catalyst design by predicting enantioselectivity ΔΔG (=−RTln(er), where er is the enantiomeric ratio). Support vector machine (SVM) as the most popular machine learning algorithm, can fit nonlinear relationships between structural feature and enantioselectivities. Three Dragon‐based descriptors were used to develop SVM Model A for enantioselectivities in fluorination of allylic alcohols by using boronic acids and chiral phosphoric acids as catalysts. The training and test sets of SVM Model A, respectively, have determination coefficients R2 of 0.951 and 0.945, which are higher than that (0.870 and 0.884, respectively) from SVM Model B based on four descriptors (non‐covalent interaction, Sterimol parameters, and infrared intensity). Both of the SVM models are proved to be accurate in predicting enantioinduction of fluorination of allylic alcohols with boronic acids and chiral phosphoric acids as catalysts.
Identification of Alkaloids from Terminalia chebula as Potent SARS‐ CoV‐2 Main Protease Inhibitors: An In Silico Perspective
Authors: Ghosh Rajesh , Badavath Vishnu Nayak , Chowdhuri Snehasis , Sen Anik 
Published: April 2022

AbstractNatural compounds in medicinal plants are best remedies for different diseases and are important to develop new drugs. This work was dedicated to understand the role of different natural compounds of Terminalia Chebula, a well‐known herbal plant, in the treating of Covid 19. In this article, we have investigated interactions of such natural compounds from Terminalia Chebula with the main protease (Mpro) of the SARS‐CoV‐2, which is a key component for cleavage of viral polyprotein, and an important target for the development of drugs towards COVID‐19. We have performed molecular docking study on 22 different molecules of Terminalia Chebula and proposed that 7 of the natural compounds (triterpenoids and sterols) interacts with a comparable or stronger interactions than the inhibitor N3. Molecular dynamics simulations (100 ns) revealed that 7 Mpro‐Terminalia Chebula complexes are stable, conformationally less fluctuated, slightly less compact, and marginally expanded than ligand‐free conformation of Mpro. The intermolecular H‐bonding and detailed MM/PBSA and MM‐GBSA analysis showed Daucosterol interaction to be the most strong, whereas comparable interactions were observed for Arjunetin, Maslinic acid, and Bellericoside. Our study suggested that these natural compounds can act as potent Mpro inhibitors for SARS‐CoV‐2, and may evolve as promising anti‐COVID‐19 drugs in the near future.
The Structural Design of Dual‐Element‐Doped Graphene for Iodine Reduction Reaction: Density Functional Theory Study
Authors: Zhong Yiping , Xu Hanyu , Zhang Qing , Song Xuedan , Hao Ce 
Published: April 2022

AbstractDual‐element‐doped graphene has been widely used in the counter electrode due to its enhanced catalytic activity. However, experiments lack a fundamental understanding of the doping effects accounting for the enhanced catalytic activity of dual‐element‐doped graphene. Here, we selected heteroatoms with different electronegativity (e. g., N: 3.0, P: 2.1, Se: 2.4, O: 3.5) based on the C atom with electronegativity of 2.5, then N atoms and heteroatoms co‐doped graphene (N/X‐G, X=P, Se, O) were constructed to investigate the effects of the electronegativity, the doping configuration and position of heteroatoms, the edge structure of graphene on iodine reduction reaction by density functional theory. After a detailed analysis of the electronic structure of N/X‐G, it revealed that the doping of dual‐element could lead to more electrons transfer to the area near heteroatoms, and thus providing more electrons for iodine species. The results of this study indicated that the effects of the dual‐element doping could be divided into three categories, and these principles provide theoretical guidance for further design of the dual‐element‐doped graphene.
Highly Orientational Order Perovskite Induced by In situ‐generated 1D Perovskitoid for Efficient and Stable Printable Photovoltaics
Authors: Wu Jiawen , Li Yaru , Zhang Yong , Li Yan , Huang Yulan , Jiang Zhengyan , Ai Qian , Liu Yanliang , Zhang Luozheng , Peng Yuanjun , Wang Xingzhu , Xu Baomin , Cheng Chun 
Published: April 2022

AbstractEmploying low‐dimensional perovskite has been proven to be a promising approach to enhance the efficiency and stability of perovskite solar cells. Here, thiopheniformamidine hydrochloride is introduced into CH3NH3PbI3‐based printable mesoscopic perovskite solar cells, to form 1D iodide lead thiophenamidine (TFPbI3) in situ. This judiciously designed low‐dimensional perovskite can effectively passivate the defect of perovskite and induce the perovskite crystals to grow in a direction perpendicular to the substrate. Thus, the obtained 1D@3D perovskite could suppress the charge recombination and promote the charge transfer significantly. Benefiting from its dual effect and robustness, a significantly improved power conversion efficiency of 17.42% is yielded. The authors also develop high‐performance printable mesoscopic perovskite solar cells with a champion efficiency approaching 13% for aperture area about 11.8 cm2, as well as outstanding operational stability, retaining 90% of the original power conversion efficiency after 1000 hours of continuous illumination at the maximum power point in air.