bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modeling mixing dynamics in uncovered baffled and unbaffled stirred tanks
Authors: Płusa Tomasz , Talaga Jan , Duda Andrzej , Duda Piotr 
Published: May 2021

AbstractThis paper presents results of measurements performed in uncovered baffled and unbaffled stirred tanks. The Laser Doppler Anemometry (LDA) set consists of a 300 mW argon‐ion laser generating two pairs of blue and green beams. Additionally, three turbulence models are verified to simulate mixing dynamics in uncovered baffled and unbaffled stirred tanks. Simulations are performed using both the steady‐ and the transient‐state approach. The unbaffled tank was modeled using both the single‐ and the multiphase approaches. The cited correlations of the central vortex depth are used to verify the multiphase calculations. In order to reduce the computational time, a simplified numerical model is proposed. It assumes a single‐phase simulation without the central vortex. The flow fields below the central vortex level are compared between the single‐ and the multiphase approach. The simplified model can be used both to design and optimize the mixing process.
COXPD9 in an individual from Puerto Rico and literature review
Authors: Alsharhan Hind , Muraresku Colleen , Ganetzky Rebecca D. 
Published: May 2021

AbstractDefects of mitoribosome assembly with destabilization of mitochondrial ribosomal proteins and subsequent aberrant mitochondrial translation machinery are one of the emerging categories of human mitochondrial disease. Mitochondrial translation deficiency constitutes a growing cause of combined oxidative phosphorylation deficiency and overall causes a set of clinically heterogeneous multi‐systemic diseases. We present here the sixth individual with combined oxidative phosphorylation deficiency‐9 (COXPD9) secondary to a likely pathogenic homozygous MRPL3 variant c.571A > C; p.(Thr191Pro). MRPL3 encodes a large mitochondrial ribosome subunit protein, impairing the mitochondrial translation and resulting in multisystem disease. Similar to previously reported individuals, this reported female proband presented with psychomotor retardation, sensorineural hearing loss, hypertrophic cardiomyopathy, failure to thrive, and lactic acidosis. Further, she has additional, previously unreported, features including Leigh syndrome, cataracts, hypotonia, scoliosis, myopathy, exercise intolerance, childhood‐onset cardiomyopathy, and microcephaly. This subject is the oldest reported individual with COXPD9. This report also summarizes the clinical and molecular data of the previously reported individuals with COXPD9 to describe the full phenotypic spectrum.
Cerebral folate transporter deficiency syndrome in three siblings: Why genetic testing for developmental and epileptic encephalopathies should be performed early and include the FOLR1 gene
Authors: Brunetti Sara , Malerba Laura , Giordano Lucio , Parrini Elena , Guerrini Renzo , Palumbo Giovanni , Parazzini Cecilia , Bestetti Ilaria , Accorsi Patrizia 
Published: May 2021

AbstractCerebral folate transporter deficiency syndrome, caused by FOLR‐1 mutations is characterized by late infantile onset, severe developmental regression, epilepsy, and leukodystrophy. An extremely low concentration of 5‐methyltetrahydrofolate in the cerebrospinal fluid provides a crucial clue to its diagnosis and is a treatment target. Oral or intravenous folinic acid (5‐formyltetrahydrofolate) administration improves clinical symptoms and brain magnetic resonance imaging (MRI) findings. We describe three siblings carrying a novel homozygous FOLR1 nonsense mutation, that were referred due to intractable epilepsy and progressive neurological decline. Brain MRI showed hypomyelination and cerebellar atrophy. Folinic acid (oral and intravenous) supplementation, initiated after over 15 years illness, has failed to result in any sizeable clinical or neurophysiological improvement. Cerebral folate transport deficiency bears overlapping clinical features with many severe developmental encephalopathies. It is crucial to recognize FOLR1 signs and establish an early clinical and molecular diagnosis in order to provide timely folinic acid treatment and improve outcome.
Introduction to pioneers in primatology
Authors: Brosnan Sarah F. 
Published: May 2021

AbstractAs a relatively young discipline, primatology is lucky to still have many of its pioneering researchers active in the field. At the 2019 American Society of Primatology meeting, I convened the inaugural Pioneers in Primatology symposium to bring together a selection of these researchers to reflect on their careers, with a focus on the stories that defined their work and their thoughts on the important future directions for the field. After the symposium, Karen Strier and I decided that these pioneers' contributions merited preservation, and this special issue is our effort to do so.
A 3D Anionic Metal Covalent Organic Framework with soc Topology Built from an Octahedral TiIV Complex for Photocatalytic Reactions
Authors: Lu Hui‐Shu , Han Wang‐Kang , Yan Xiaodong , Chen Chuan‐Jie , Niu Tengfei , Gu Zhi‐Guo 
Published: May 2021

AbstractThe construction of three‐dimensional (3D) covalent organic frameworks (COFs) remains challenging due to the limited types of organic building blocks. With octahedral TiIV complex as the building unit, this study reports on the first 3D anionic titanium‐based COF (Ti‐COF‐1) with an edge‐transitive (6, 4)‐connected soc topology. Ti‐COF‐1 exhibits high crystallinity, superior stability, and large specific surface area (1000.4 m2 g−1). Moreover, Ti‐COF‐1 has a broad absorption band in the UV spectrum with an optical energy gap of 1.86 eV, and exhibits high photocatalytic activity toward Meerwein addition reactions. This research demonstrates an attractive strategy for the design of 3D functional COFs.
Optimization of Magnesium‐Doped Lithium Metal Anode for High Performance Lithium Metal Batteries through Modeling and Experiment
Authors: Gao Peiyuan , Wu Haiping , Zhang Xianhui , Jia Hao , Kim Ju‐Myung , Engelhard Mark H. , Niu Chaojiang , Xu Zhijie , Zhang Ji‐Guang , Xu Wu 
Published: May 2021

AbstractLithium (Li)‐magnesium (Mg) alloy with limited Mg amount, which can also be called Mg‐doped Li (Li‐Mg), has been considered as a potential alternative anode for high energy density rechargeable Li metal batteries. However, the optimum doping‐content of Mg in Li‐Mg anode and the mechanism of the improved performance are not well understood. Herein, density functional theory (DFT) calculations are used to investigate the effect of Mg amount in Li‐Mg anode. The Li‐Mg with about 5 wt. % Mg (abbreviated as Li‐Mg5) has the lowest absorption energy of Li, thus all the surface area can be “controlled” by Mg atoms, leading to the smooth and continuous deposition of Li on the surface around the Mg center. A localized high concentration electrolyte enables Li‐Mg5 to exhibit the best cycling stability in Li metal batteries with high‐loading cathode and lean electrolyte under 4.4 V high‐voltage, which is approaching the demand of practical application. This electrolyte also helps generate an inorganic‐rich solid electrolyte interphase, which leads to smooth, compact and less corrosion layer on the Li‐Mg5 surface. Both theoretical simulations and experimental results prove that Li‐Mg5 has optimum Mg content and gives best battery cycling performance.
Understanding Ligand‐Directed Heterogeneous Catalysis: When the Dynamically Changing Nature of the Ligand Layer Controls the Hydrogenation Selectivity
Authors: Schröder Carsten , Schmidt Marvin C. , Haugg Philipp A. , Baumann Ann‐Katrin , Smyczek Jan , Schauermann Swetlana 
Published: May 2021

AbstractWe present a mechanistic study on the formation and dynamic changes of a ligand‐based heterogeneous Pd catalyst for chemoselective hydrogenation of α,β‐unsaturated aldehyde acrolein. Deposition of allyl cyanide as a precursor of a ligand layer renders Pd highly active and close to 100 % selective toward propenol formation by promoting acrolein adsorption in a desired configuration via the C=O end. Employing a combination of real‐space microscopic and in‐operando spectroscopic surface‐sensitive techniques, we show that an ordered active ligand layer is formed under operational conditions, consisting of stable N‐butylimine species. In a competing process, unstable amine species evolve on the surface, which desorb in the course of the reaction. Obtained atomistic‐level insights into the formation and dynamic evolution of the active ligand layer under operational conditions provide important input required for controlling chemoselectivity by purposeful surface functionalization.
Gausemycins A,B: Cyclic Lipoglycopeptides fromStreptomycessp.**
Authors: Tyurin Anton P. , Alferova Vera A. , Paramonov Alexander S. , Shuvalov Maxim V. , Kudryakova Gulnara K. , Rogozhin Eugene A. , Zherebker Alexander Y. , Brylev Vladimir A. , Chistov Alexey A. , Baranova Anna A. , Biryukov Mikhail V. , Ivanov Igor A. , Prokhorenko Igor A. , Grammatikova Natalia E. , Kravchenko Tatyana V. , Isakova Elena B. , Mirchink Elena P. , Gladkikh Elena G. , Svirshchevskaya Elena V. , Mardanov Andrey V. , Beletsky Aleksey V. , Kocharovskaya Milita V. , Kulyaeva Valeriya V. , Shashkov Alexander S. , Tsvetkov Dmitry E. , Nifantiev Nikolay E. , Apt Alexander S. , Majorov Konstantin B. , Efimova Svetlana S. , Ravin Nikolai V. , Nikolaev Evgeny N. , Ostroumova Olga S. , Katrukha Genrikh S. , Lapchinskaya Olda A. , Dontsova Olga A. , Terekhov Stanislav S. , Osterman Ilya A. , Shenkarev Zakhar O. , Korshun Vladimir A. 
Published: May 2021

AbstractWe report a novel family of natural lipoglycopeptides produced byStreptomycessp. INA‐Ac‐5812. Two major components of the mixture, named gausemycins A and B, were isolated, and their structures were elucidated. The compounds are cyclic peptides with a unique peptide core and several remarkable structural features, including unusual positions ofd‐amino acids, lack of the Ca2+‐binding Asp‐X‐Asp‐Gly (DXDG) motif, tyrosine glycosylation with arabinose, presence of 2‐amino‐4‐hydroxy‐4‐phenylbutyric acid (Ahpb) and chlorinated kynurenine (ClKyn), and N‐acylation of the ornithine side chain. Gausemycins have pronounced activity against Gram‐positive bacteria. Mechanistic studies highlight significant differences compared to known glyco‐ and lipopeptides. Gausemycins exhibit only slight Ca2+‐dependence of activity and induce no pore formation at low concentrations. Moreover, there is no detectable accumulation of cell wall biosynthesis precursors under treatment with gausemycins.
Control Viscoelasticity of Polymer Networks with Crosslinks of Superposed Fast and Slow Dynamics
Authors: Chen Hao , Zhang Jin , Yu Wenting , Cao Yi , Cao Zhaozhen , Tan Yebang 
Published: May 2021

AbstractDepending on the dynamics of the crosslinks, polymer networks can have distinct bulk mechanical behaviors, from viscous liquids to tough solids. Here, by means of designing a crosslink with variable molecular dynamics, we show the control of viscoelasticity of polymer networks in a broad range quantitatively. The hexanoate‐isoquinoline@cucurbit[7]uril (HIQ@CB[7]) crosslink exhibits in a combination of protonated and deprotonated states of similar association affinity but distinct molecular dynamics. The molecular property of this crosslink is contributed by linear combination of the parameters at the two states, which is precisely tuned by pH. Using this crosslink, we achieve the quantitative control of viscoelasticity of quasi‐ideal networks in 5 orders of magnitude, and we show the reversible control of mechanical response, such as stiffness, strength and extensibility, of tough random polymer networks. This strategy offers a way to tailor the mechanical properties of polymer networks at the molecular level and paves the way for engineering “smart” responsive materials.
Deep‐Ultraviolet Nonlinear‐Optical van‐der‐Waals Beryllium Borates**
Authors: Kang Lei , Gong Pifu , Lin Zheshuai , Huang Bing 
Published: May 2021

AbstractVan‐der‐Waals (vdW) deep‐ultraviolet (DUV) nonlinear‐optical (NLO) materials hold great potential to extend DUV NLO applications to two dimensions, but they are rare in nature. In this study, we propose a design principle to realize vdW DUV NLO materials via structural evolution from the non‐vdW (BO3)‐(BeO3F) layers in KBe2BO3F2 (KBBF) to the vdW (BO3)‐(BeO4H) layers in berborite Be2BO5H3 (BBH) and the vdW (BO4)‐(BeO4) layers in beryllium metaborate BeB2O4 (BEBO). Based on first‐principles calculations, the fundamental NLO properties of BBH and BEBO demonstrate that a balanced DUV NLO performance can be achieved in these two systems. Importantly, BBH, a layered material existing in nature, can achieve an available DUV phase‐matched output with strong second harmonic generation (SHG) for 177.3/193.7 nm DUV lasers, which is almost identical to that of KBBF. Remarkably, BEBO shows an excellent DUV SHG capacity and an even shorter phase‐matching wavelength than KBBF. Therefore, the newly discovered vdW BBH and BEBO, once verified by experiments, could provide an ideal platform to study DUV NLO effects in three dimensions and two dimensions.
Rhodium‐Catalyzed C−H Activation‐Based Construction of Axially and Centrally Chiral Indenes through Two Discrete Insertions
Authors: Wang Fen , Jing Jierui , Zhao Yanliang , Zhu Xiaohan , Zhang Xue‐Peng , Zhao Liujie , Hu Panjie , Deng Wei‐Qiao , Li Xingwei 
Published: May 2021

AbstractReported herein is asymmetric [3+2] annulation of arylnitrones with different classes of alkynes catalyzed by chiral rhodium(III) complexes, with the nitrone acting as an electrophilic directing group. Three classes of chiral indenes/indenones have been effectively constructed, depending on the nature of the substrates. The coupling system features mild reaction conditions, excellent enantioselectivity, and high atom‐economy. In particular, the coupling of N‐benzylnitrones and different classes of sterically hindered alkynes afforded C−C or C−N atropochiral pentatomic biaryls with a C‐centered point‐chirality in excellent enantio‐ and diastereoselectivity (45 examples, average 95.6 % ee). These chiral center and axis are disposed in a distal fashion and they are constructed via two distinct migratory insertions that are stereo‐determining and are under catalyst control.
Strategic Design of Catalytic Lysine‐Targeting Reversible Covalent BCR‐ABL Inhibitors**
Authors: Quach David , Tang Guanghui , Anantharajan Jothi , Baburajendran Nithya , Poulsen Anders , Wee John L. K. , Retna Priya , Li Rong , Liu Boping , Tee Doris H. Y. , Kwek Perlyn Z. , Joy Joma K. , Yang Wan‐Qi , Zhang Chong‐Jing , Foo Klement , Keller Thomas H. , Yao Shao Q. 
Published: May 2021

AbstractTargeted covalent inhibitors have re‐emerged as validated drugs to overcome acquired resistance in cancer treatment. Herein, by using a carbonyl boronic acid (CBA) warhead, we report the structure‐based design of BCR‐ABL inhibitors via reversible covalent targeting of the catalytic lysine with improved potency against both wild‐type and mutant ABL kinases, especially ABLT315I bearing the gatekeeper residue mutation. We show the evolutionarily conserved lysine can be targeted selectively, and the selectivity depends largely on molecular recognition of the non‐covalent pharmacophore in this class of inhibitors, probably due to the moderate reactivity of the warhead. We report the first co‐crystal structures of covalent inhibitor‐ABL kinase domain complexes, providing insights into the interaction of this warhead with the catalytic lysine. We also employed label‐free mass spectrometry to evaluate off‐targets of our compounds at proteome‐wide level in different mammalian cells.
Fishes of the Irrawaddy River: Diversity and conservation
Authors: Li Yanzhi , Qin Tao , Tun Ye Yint , Chen Xiaoyong 
Published: May 2021

Abstract

Few conservation studies have examined fish communities in entire drainage basins, especially in developing regions such as Southeast Asia, one of the most diverse biomes globally. The aim of this study was to establish conservation projections for the whole of the Irrawaddy River system, based on fish diversity patterns, human impact, and environmental change.
The Irrawaddy River is one of the five largest rivers in Southeast Asia. Although it has very high diversity of fish species and species endemism, our understanding of resident fish status remains poor.
Based on 1,726 field survey and 1,056 database records, 470 fish species and their distribution patterns (i.e. alpha, beta, threatened species, and endemic species diversities) in sub‐basins of the Irrawaddy drainage were identified. Canonical correspondence analysis of diversity and environmental patterns indicated that climatic factors had the largest effect on diversity, compatible with the species–energy theory.
Fish conservation priorities of sub‐basins were evaluated based on diversity patterns and human impact. The delta and Manipur basin regions were highlighted as areas of focus for future fish diversity conservation, and the importance of connectivity in the Irrawaddy main stem was demonstrated.
The results of this study will be valuable for future management of the Irrawaddy basin and as a reference for other river basins when implementing protection strategies for fish diversity. This study also advocates the need for systematic investigations across entire drainage basins and further detailed studies on the ecological conditions of poorly studied river systems.
Ecoacoustics as a novel tool for assessing pond restoration success: Results of a pilot study
Authors: Greenhalgh Jack A. , Stone Harold J. R. , Fisher Tom , Sayer Carl D. 
Published: May 2021

Abstract

Ecoacoustics is increasingly being used to monitor species populations and to estimate biodiversity in marine ecosystems, but the underwater soundscapes of freshwater environments remain largely unexplored in this respect. Few studies exist concerning the acoustic diversity of ponds, but because aquatic plants and many arthropods such as Coleoptera and Hemiptera are known to produce sound, there is potential to use ecoacoustic techniques to monitor changes in biodiversity and conservation value.
This pilot study compares the underwater soundscapes of recently restored open‐canopy ponds and unmanaged highly terrestrialized ponds situated in an arable agricultural landscape of North Norfolk, UK, in order to assess the benefits of farmland pond restoration.
Daytime sound recordings were made for 10 min in each pond and analysed primarily for arthropod stridulations. In addition, six commonly used acoustic indices were calculated to assess the soundscape biodiversity between the unmanaged and the restored ponds. The stridulations of three diving beetle species (Dytiscidae) were recorded in tank studies to assess the potential for individual species recognition from underwater sound capture.
Sound‐type richness and abundance, as estimated by visually and aurally identifying arthropod stridulation from spectrograms, were significantly higher in the restored open‐canopy ponds compared with the unmanaged terrestrialized ponds. In addition, the acoustic indices ‘acoustic complexity’ and ‘biodiversity index’ were significantly higher in restored open‐canopy ponds than in unmanaged terrestrialized ponds.
The three dytiscid water beetle species recorded in a tank were found to produce distinctive and recognizable sounds, indicating potential to create an audio reference library that could be used for automatic acoustic monitoring of freshwater arthropods.
Pond soundscapes are rich in biological information and this study suggests that, with further development, automated passive ecoacoustic monitoring could be an effective non‐invasive technique for assessing pond conservation value and pond restoration and management success.
Gauging facial feature viewing preference as a stable individual trait in autism spectrum disorder
Authors: Reimann Gabrielle E. , Walsh Catherine , Csumitta Kelsey D. , McClure Patrick , Pereira Francisco , Martin Alex , Ramot Michal 
Published: May 2021

AbstractEye tracking provides insights into social processing deficits in autism spectrum disorder (ASD), especially in conjunction with dynamic, naturalistic free‐viewing stimuli. However, the question remains whether gaze characteristics, such as preference for specific facial features, can be considered a stable individual trait, particularly in those with ASD. If so, how much data are needed for consistent estimations? To address these questions, we assessed the stability and robustness of gaze preference for facial features as incremental amounts of movie data were introduced for analysis. We trained an artificial neural network to create an object‐based segmentation of naturalistic movie clips (14 s each, 7410 frames total). Thirty‐three high‐functioning individuals with ASD and 36 age‐ and IQ‐equated typically developing individuals (age range: 12–30 years) viewed 22 Hollywood movie clips, each depicting a social interaction. As we evaluated combinations of one, three, five, eight, and 11 movie clips, gaze dwell times on core facial features became increasingly stable at within‐subject, within‐group, and between‐group levels. Using a number of movie clips deemed sufficient by our analysis, we found that individuals with ASD displayed significantly less face‐centered gaze (centralized on the nose; p < 0.001) but did not significantly differ from typically developing participants in eye or mouth looking times. Our findings validate gaze preference for specific facial features as a stable individual trait and highlight the possibility of misinterpretation with insufficient data. Additionally, we propose the use of a machine learning approach to stimuli segmentation to quickly and flexibly prepare dynamic stimuli for analysis.Lay SummaryUsing a data‐driven approach to segmenting movie stimuli, we examined varying amounts of data to assess the stability of social gaze in individuals with autism spectrum disorder (ASD). We found a reduction in social fixations in participants with ASD, driven by decreased attention to the center of the face. Our findings further support the validity of gaze preference for face features as a stable individual trait when sufficient data are used.