bluuebunny/crossref_metadata_2025 huggingface dataset:
Electron tunneling of hierarchically structured silver nanosatellite particles for highly conductive healable nanocomposites
Authors: Suh Daewoo , Faseela K. P. , Kim Wonjoon , Park Chanyong , Lim Jang Gyun , Seo Sungwon , Kim Moon Ki , Moon Hyungpil , Baik Seunghyun
Published: May 2020

Healable conductive materials have received considerable attention. However, their practical applications are impeded by low electrical conductivity and irreversible degradation after breaking/healing cycles. Here we report a highly conductive completely reversible electron tunneling-assisted percolation network of silver nanosatellite particles for putty-like moldable and healable nanocomposites. The densely and uniformly distributed silver nanosatellite particles with a bimodal size distribution are generated by the radical and reactive oxygen species-mediated vigorous etching and reduction reaction of silver flakes using tetrahydrofuran peroxide in a silicone rubber matrix. The close work function match between silicone and silver enables electron tunneling between nanosatellite particles, increasing electrical conductivity by ~5 orders of magnitude (1.02×103 Scm−1) without coalescence of fillers. This results in ~100% electrical healing efficiency after 1000 breaking/healing cycles and stability under water immersion and 6-month exposure to ambient air. The highly conductive moldable nanocomposite may find applications in improvising and healing electrical parts.
Analysis of cardiac magnetic resonance imaging in 36,000 individuals yields genetic insights into dilated cardiomyopathy
Authors: Pirruccello James P. , Bick Alexander , Wang Minxian , Chaffin Mark , Friedman Samuel , Yao Jie , Guo Xiuqing , Venkatesh Bharath Ambale , Taylor Kent D. , Post Wendy S. , Rich Stephen , Lima Joao A. C. , Rotter Jerome I. , Philippakis Anthony , Lubitz Steven A. , Ellinor Patrick T. , Khera Amit V. , Kathiresan Sekar , Aragam Krishna G.
Published: May 2020

Dilated cardiomyopathy (DCM) is an important cause of heart failure and the leading indication for heart transplantation. Many rare genetic variants have been associated with DCM, but common variant studies of the disease have yielded few associated loci. As structural changes in the heart are a defining feature of DCM, we report a genome-wide association study of cardiac magnetic resonance imaging (MRI)-derived left ventricular measurements in 36,041 UK Biobank participants, with replication in 2184 participants from the Multi-Ethnic Study of Atherosclerosis. We identify 45 previously unreported loci associated with cardiac structure and function, many near well-established genes for Mendelian cardiomyopathies. A polygenic score of MRI-derived left ventricular end systolic volume strongly associates with incident DCM in the general population. Even among carriers of TTN truncating mutations, this polygenic score influences the size and function of the human heart. These results further implicate common genetic polymorphisms in the pathogenesis of DCM.
Structural basis for Ca2+-dependent activation of a plant metacaspase
Authors: Zhu Ping , Yu Xiao-Hong , Wang Cheng , Zhang Qingfang , Liu Wu , McSweeney Sean , Shanklin John , Lam Eric , Liu Qun
Published: May 2020

Plant metacaspases mediate programmed cell death in development, biotic and abiotic stresses, damage-induced immune response, and resistance to pathogen attack. Most metacaspases require Ca2+ for their activation and substrate processing. However, the Ca2+-dependent activation mechanism remains elusive. Here we report the crystal structures of Metacaspase 4 from Arabidopsis thaliana (AtMC4) that modulates Ca2+-dependent, damage-induced plant immune defense. The AtMC4 structure exhibits an inhibitory conformation in which a large linker domain blocks activation and substrate access. In addition, the side chain of Lys225 in the linker domain blocks the active site by sitting directly between two catalytic residues. We show that the activation of AtMC4 and cleavage of its physiological substrate involve multiple cleavages in the linker domain upon activation by Ca2+. Our analysis provides insight into the Ca2+-dependent activation of AtMC4 and lays the basis for tuning its activity in response to stresses for engineering of more sustainable crops for food and biofuels.
Author Correction: Designing minimal genomes using whole-cell models
Authors: Rees-Garbutt Joshua , Chalkley Oliver , Landon Sophie , Purcell Oliver , Marucci Lucia , Grierson Claire
Published: May 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Drought and climate change impacts on cooling water shortages and electricity prices in Great Britain
Authors: Byers Edward A. , Coxon Gemma , Freer Jim , Hall Jim W.
Published: May 2020

The risks of cooling water shortages to thermo-electric power plants are increasingly studied as an important climate risk to the energy sector. Whilst electricity transmission networks reduce the risks during disruptions, more costly plants must provide alternative supplies. Here, we investigate the electricity price impacts of cooling water shortages on Britain’s power supplies using a probabilistic spatial risk model of regional climate, hydrological droughts and cooling water shortages, coupled with an economic model of electricity supply, demand and prices. We find that on extreme days (p99), almost 50% (7GWe) of freshwater thermal capacity is unavailable. Annualized cumulative costs on electricity prices range from £29–66m.yr-1 GBP2018, whilst in 20% of cases from £66-95m.yr-1. With climate change, the median annualized impact exceeds £100m.yr-1. The single year impacts of a 1-in-25 year event exceed >£200m, indicating the additional investments justifiable to mitigate the 1st-order economic risks of cooling water shortage during droughts.
Iron-mediated organic matter decomposition in humid soils can counteract protection
Authors: Chen Chunmei , Hall Steven J. , Coward Elizabeth , Thompson Aaron
Published: May 2020

Soil organic matter (SOM) is correlated with reactive iron (Fe) in humid soils, but Fe also promotes SOM decomposition when oxygen (O2) becomes limited. Here we quantify Fe-mediated OM protection vs. decomposition by adding 13C dissolved organic matter (DOM) and 57FeII to soil slurries incubated under static or fluctuating O2. We find Fe uniformly protects OM only under static oxic conditions, and only when Fe and DOM are added together: de novo reactive FeIII phases suppress DOM and SOM mineralization by 35 and 47%, respectively. Conversely, adding 57FeII alone increases SOM mineralization by 8% following oxidation to 57FeIII. Under O2 limitation, de novo reactive 57FeIII phases are preferentially reduced, increasing anaerobic mineralization of DOM and SOM by 74% and 32‒41%, respectively. Periodic O2 limitation is common in humid soils, so Fe does not intrinsically protect OM; rather reactive Fe phases require their own physiochemical protection to contribute to OM persistence.
Somatic mTOR mutation in clonally expanded T lymphocytes associated with chronic graft versus host disease
Authors: Kim Daehong , Park Giljun , Huuhtanen Jani , Lundgren Sofie , Khajuria Rajiv K. , Hurtado Ana M. , Muñoz-Calleja Cecilia , Cardeñoso Laura , Gómez-García de Soria Valle , Chen-Liang Tzu Hua , Eldfors Samuli , Ellonen Pekka , Hannula Sari , Kankainen Matti , Bruck Oscar , Kreutzman Anna , Salmenniemi Urpu , Lönnberg Tapio , Jerez Andrés , Itälä-Remes Maija , Myllymäki Mikko , Keränen Mikko A. I. , Mustjoki Satu
Published: May 2020

Graft versus host disease (GvHD) is the main complication of allogeneic hematopoietic stem cell transplantation (HSCT). Here we report studies of a patient with chronic GvHD (cGvHD) carrying persistent CD4+ T cell clonal expansion harboring somatic mTOR, NFKB2, and TLR2 mutations. In the screening cohort (n = 134), we detect the mTOR P2229R kinase domain mutation in two additional cGvHD patients, but not in healthy or HSCT patients without cGvHD. Functional analyses of the mTOR mutation indicate a gain-of-function alteration and activation of both mTORC1 and mTORC2 signaling pathways, leading to increased cell proliferation and decreased apoptosis. Single-cell RNA sequencing and real-time impedance measurements support increased cytotoxicity of mutated CD4+ T cells. High throughput drug-sensitivity testing suggests that mutations induce resistance to mTOR inhibitors, but increase sensitivity for HSP90 inhibitors. Our findings imply that somatic mutations may contribute to aberrant T cell proliferations and persistent immune activation in cGvHD, thereby paving the way for targeted therapies.
Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys
Authors: Ching Wai-Yim , San Saro , Brechtl Jamieson , Sakidja Ridwan , Zhang Miqin , Liaw Peter K.
Published: May 2020

High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.
Anion charge and lattice volume dependent lithium ion migration in compounds with fcc anion sublattices
Authors: Xu Zhenming , Chen Xin , Chen Ronghan , Li Xin , Zhu Hong
Published: May 2020

Proper design principles are essential for the efficient development of superionic conductors. However, the existing design principles are mainly proposed from the perspective of crystal structures. In this work, the face-centered cubic (fcc) anion sublattices were creatively constructed to study the effects of anion charge and lattice volume on the stability of lithium ion occupation and lithium ion migration by the density functional theory calculations. Both the large negative anion charges and large lattice volumes would increase the relative stabilities of lithium-anion tetrahedron, making lithium ions prefer to occupy the tetrahedral sites. For a tetrahedral lithium ion migration to its adjacent tetrahedral site through an octahedral transition state, the smaller the negative anion charge is, the lower the lithium ion migration barrier will be. While for an octahedral lithium ion migration to its adjacent octahedral site through a tetrahedral transition state, the more negative anion charge is, the lower the lithium ion migration barrier will be. New design principles for developing and optimizing superionic conductors with the fcc anion sublattice were proposed. Low lithium ion migration barriers would be achieved by adjusting the non-lithium elements within the same crystal structure to obtain the desired electronegativity difference between the anion element and the non-lithium cation element.
Quantum liquid from strange frustration in the trimer magnet Ba4Ir3O10
Authors: Cao Gang , Zheng Hao , Zhao Hengdi , Ni Yifei , Pocs Christopher A. , Zhang Yu , Ye Feng , Hoffmann Christina , Wang Xiaoping , Lee Minhyea , Hermele Michael , Kimchi Itamar
Published: May 2020

Quantum spin systems such as magnetic insulators usually show magnetic order, but such classical states can give way to quantum liquids with exotic entanglement through two known mechanisms of frustration: geometric frustration in lattices with triangle motifs, and spin-orbit-coupling frustration in the exactly solvable quantum liquid of Kitaev’s honeycomb lattice. Here we present the experimental observation of a new kind of frustrated quantum liquid arising in an unlikely place: the magnetic insulator Ba4Ir3O10 where Ir3O12 trimers form an unfrustrated square lattice. The crystal structure shows no apparent spin chains. Experimentally we find a quantum liquid state persisting down to 0.2 K that is stabilized by strong antiferromagnetic interaction with Curie–Weiss temperature ranging from −766 to −169 K due to magnetic anisotropy. The anisotropy-averaged frustration parameter is 2000, seldom seen in iridates. Heat capacity and thermal conductivity are both linear at low temperatures, a familiar feature in metals but here in an insulator pointing to an exotic quantum liquid state; a mere 2% Sr substitution for Ba produces long-range order at 130 K and destroys the linear-T features. Although the Ir4+(5d5) ions in Ba4Ir3O10 appear to form Ir3O12 trimers of face-sharing IrO6 octahedra, we propose that intra-trimer exchange is reduced and the lattice recombines into an array of coupled 1D chains with additional spins. An extreme limit of decoupled 1D chains can explain most but not all of the striking experimental observations, indicating that the inter-chain coupling plays an important role in the frustration mechanism leading to this quantum liquid.
Genetic interactions derived from high-throughput phenotyping of 6589 yeast cell cycle mutants
Authors: Gallegos Jenna E. , Adames Neil R. , Rogers Mark F. , Kraikivski Pavel , Ibele Aubrey , Nurzynski-Loth Kevin , Kudlow Eric , Murali T. M. , Tyson John J. , Peccoud Jean
Published: May 2020

Over the last 30 years, computational biologists have developed increasingly realistic mathematical models of the regulatory networks controlling the division of eukaryotic cells. These models capture data resulting from two complementary experimental approaches: low-throughput experiments aimed at extensively characterizing the functions of small numbers of genes, and large-scale genetic interaction screens that provide a systems-level perspective on the cell division process. The former is insufficient to capture the interconnectivity of the genetic control network, while the latter is fraught with irreproducibility issues. Here, we describe a hybrid approach in which the 630 genetic interactions between 36 cell-cycle genes are quantitatively estimated by high-throughput phenotyping with an unprecedented number of biological replicates. Using this approach, we identify a subset of high-confidence genetic interactions, which we use to refine a previously published mathematical model of the cell cycle. We also present a quantitative dataset of the growth rate of these mutants under six different media conditions in order to inform future cell cycle models.
Telomeric and sub-telomeric regions undergo rapid turnover within a Streptomyces population
Authors: Tidjani Abdoul-Razak , Bontemps Cyril , Leblond Pierre
Published: May 2020

Genome dynamics was investigated within natural populations of the soil bacterium Streptomyces. The exploration of a set of closely related strains isolated from micro-habitats of a forest soil exhibited a strong diversity of the terminal structures of the linear chromosome, i.e. terminal inverted repeats (TIRs). Large insertions, deletions and translocations could be observed along with evidence of transfer events between strains. In addition, the telomere and its cognate terminal protein complexes required for terminal replication and chromosome maintenance, were shown to be variable within the population probably reflecting telomere exchanges between the chromosome and other linear replicons (i.e., plasmids). Considering the close genetic relatedness of the strains, these data suggest that the terminal regions are prone to a high turnover due to a high recombination associated with extensive horizontal gene transfer.
Rigid soles improve balance in beam walking, but improvements do not persist with bare feet
Authors: Huber Meghan E. , Chiovetto Enrico , Giese Martin , Sternad Dagmar
Published: May 2020

Maintaining balance while walking on a narrow beam is a challenging motor task. One important factor is that the foot’s ability to exert torque on the support surface is limited by the beam width. Still, the feet serve as a critical interface between the body and the external environment, and it is unclear how the mechanical properties of the feet affect balance. This study examined how constraining the motion of the foot joints with rigid soles influenced balance performance when walking on a beam. We recorded whole-body kinematics of subjects with varying skill levels as they walked on a narrow beam with and without wearing flat, rigid soles on their feet. We computed changes in whole-body motion and angular momentum across the two conditions. Results showed that walking with rigid soles improved balance performance in both expert and novice subjects, but that improvements in balance performance with rigid soles did not affect or transfer to subsequent task performance with bare feet. The absence of any aftereffects suggested that the improved balance performance resulting from constraining the foot joints by a rigid sole was the result of a mechanical effect rather than a change in neural control. Although wearing rigid soles can be used to assist balance, there appears to be limited benefit for training or rehabilitation of balance ability.
Inhibition of Influenza A virus propagation by benzoselenoxanthenes stabilizing TMPRSS2 Gene G-quadruplex and hence down-regulating TMPRSS2 expression
Authors: Shen Li-Wen , Qian Man-Qing , Yu Kai , Narva Suresh , Yu Fei , Wu Yan-Ling , Zhang Wen
Published: May 2020

Proteolytic cleavage of influenza A virus (IAV) hemagglutinin by host proteases is crucial for virus infectivity and spread. The transmembrane serine protease TMPRSS2 was previously identified as the essential protease that can cleave hemagglutinin of many subtypes of influenza virus and spike protein of coronavirus. Herein, we found that a guanine rich tract, capable of forming intramolecular G-quadruplex in the presence of potassium ions, in the promoter region of human TMPRSS2 gene was quite important for gene transcriptional activity, hence affecting its function. Furthermore, 7 new synthesized benzoselenoxanthene analogues were found to enable stabilizing such G-quadruplex. More importantly, compounds can down-regulate TMPRSS2 gene expression, especially endogenous TMPRSS2 protein levels, and consequently suppress influenza A virus propagation in vitro. Our results provide a new strategy for anti-influenza A virus infection by small molecules targeting the TMPRSS2 gene G-quadruplex and thus inhibiting TMPRSS2 expression, which is valuable for developing small molecule drugs against influenza A virus and also may be a potential candidate as anti- SARS-CoV-2 (Severe Acute Respiratory Syndrome CoV 2) lead molecules.
Effect of the Interfiber Bonding on the Mechanical Behavior of Electrospun Fibrous Mats
Authors: Chavoshnejad Poorya , Razavi Mir Jalil
Published: May 2020

Electrospun fibrous mats, characterized by their large surface-to-volume ratios, have unique and beneficial properties for various applications. The micro or nanoscale architectures of these structures significantly affects the mechanical properties of the material. The lack of knowledge for predicting the mechanical behavior of electrospun fibrous mats may prevent applications utilizing the se mats from reaching their full potential. In this paper, we propose a new computational model to predict the mechanical behavior of an electrospun fibrous mat by considering its microstructure and the percentage of the cross-points that are bonded. The model of the electrospun mat with randomly distributed fibers is considered in uniaxial and biaxial tension. Three cases are studied: (1) no interaction in cross-points of intersecting fibers, (2) half of the cross-points are bonded, (3) all of the cross-points are bonded. The results show that along with the mechanical properties of individual fibers, the fusion bonding of fibers is a critical parameter for tuning the mechanical properties of the bulk material. In a predefined porosity, the interfiber fusion enhanced the stiffness of the mat by 60%, which is independent of the loading mode and the mechanical property of individual fibers. For all ranges of porosities, bonding increases the stiffness of the mat; however, the bonding is more effective at stiffening when the porosity of the mat is low.
Timing is everything: Drivers of interannual variability in blue whale migration
Authors: Szesciorka Angela R. , Ballance Lisa T. , Širović Ana , Rice Ally , Ohman Mark D. , Hildebrand John A. , Franks Peter J. S.
Published: May 2020

Blue whales need to time their migration from their breeding grounds to their feeding grounds to avoid missing peak prey abundances, but the cues they use for this are unknown. We examine migration timing (inferred from the local onset and cessation of blue whale calls recorded on seafloor-mounted hydrophones), environmental conditions (e.g., sea surface temperature anomalies and chlorophyll a), and prey (spring krill biomass from annual net tow surveys) during a 10 year period (2008–2017) in waters of the Southern California Region where blue whales feed in the summer. Colder sea surface temperature anomalies the previous season were correlated with greater krill biomass the following year, and earlier arrival by blue whales. Our results demonstrate a plastic response of blue whales to interannual variability and the importance of krill as a driving force behind migration timing. A decadal-scale increase in temperature due to climate change has led to blue whales extending their overall time in Southern California. By the end of our 10-year study, whales were arriving at the feeding grounds more than one month earlier, while their departure date did not change. Conservation strategies will need to account for increased anthropogenic threats resulting from longer times at the feeding grounds.
Organizing bacterial vortex lattices by periodic obstacle arrays
Authors: Reinken Henning , Nishiguchi Daiki , Heidenreich Sebastian , Sokolov Andrey , Bär Markus , Klapp Sabine H. L. , Aranson Igor S.
Published: May 2020

Recent experiments have shown that the complex spatio-temporal vortex structures emerging in active fluids are susceptible to weak geometrical constraints. This observation poses the fundamental question of how boundary effects stabilize a highly ordered pattern from seemingly turbulent motion. Here we show, by a combination of continuum theory and experiments on a bacterial suspension, how artificial obstacles guide the flow profile and reorganize topological defects, which enables the design of bacterial vortex lattices with tunable properties. To this end, the continuum model is extended by appropriate boundary conditions. Beyond the stabilization of square and hexagonal lattices, we also provide a striking example of a chiral, antiferromagnetic lattice exhibiting a net rotational flow, which is induced by arranging the obstacles in a Kagome-like array.
Ultrafast dynamics of exchange stiffness in Co/Pt multilayer
Authors: Shim Je-Ho , Syed Akbar Ali , Shin Yooleemi , Kim Ji-Wan , Piao Hong-Guang , Lee Sang-Hyuk , Lee Kyung Min , Jeong Jong-Ryul , Kim Dong-Hyun , Kim Dong Eon
Published: May 2020

The exchange stiffness coefficient, Aex, represents the strength of direct exchange interactions among neighboring spins. Aex is linked to most of the magnetic properties such as skyrmion formation, magnetic vortex, magnetic domain wall width, and exchange length. Hence, the quantification of Aex is essential to understanding fundamental magnetic properties, but little is known for the dynamics of Aex on a sub-picosecond timescale. We report the ultrafast dynamcis of Aex in an ordered magnetic state in Co/Pt ferromagnetic multilayer. Time-resolved magneto-optical Kerr effect and reflectivity measurements were analyzed for various pump fluences. We reveal that the significant dynamical reduction of Aex is responsible for the dramatic increase of remagnetization time for high fluences. The analysis shows that Aex dynamically varies, strongly affecting overall ultrafast demagnetization/remagnetization process. The investigation demonstrates the possibility of Aex engineering in femtosecond timescale and thereby provides a way to design ultrafast spintronic devices.
Author Correction: The nature of ferromagnetism in the chiral helimagnet Cr1/3NbS2
Authors: Sirica N. , Vilmercati P. , Bondino F. , Pis I. , Nappini S. , Mo S. -K. , Fedorov A. V. , Das P. K. , Vobornik I. , Fujii J. , Li L. , Sapkota D. , Parker D. S. , Mandrus D. G. , Mannella N.
Published: May 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Combining viscosity-restricted intramolecular motion and mitochondrial targeting leads to selective tumor visualization
Authors: Yu Le , Zhang Jun Feng , Li Mingle , Jiang Dewei , Zhou Ying , Verwilst Peter , Kim Jong Seung
Published: May 2020

We report a novel fluorescent molecular conjugate,V-M1,enabling an accurate visualization of tumor tissues.
Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study
Authors: Malenov Dušan P. , Zarić Snežana D.
Published: May 2020

Large offset stacking of tropylium and COT ligands, which is dominant in crystal structures, surpasses an energy of −3.0 kcal mol−1.
A low-temperature water–gas shift reaction catalyzed by hybrid NiO@NiCr-layered double hydroxides: catalytic property, kinetics and mechanism investigation
Authors: Xia Shengjie , Dai Tiantian , Meng Yue , Zhou Xiaobo , Pan Guoxiang , Zhang Xueqiang , Ni Zheming
Published: May 2020

The realization of a high efficiency water gas shift reaction (WGSR) at low temperatures has always been a research hotspot and is difficult to achieve.
Effect of zeolite morphology on charge separated states: ZSM-5-type nanocrystals, nanosheets and nanosponges
Authors: Duplouy Lucie , Moissette Alain , Hureau Matthieu , De Waele Vincent , Daou T. Jean , Batonneau-Gener Isabelle
Published: May 2020

In the present work, we investigate the electron transfer occurring in the porous void of three MFI-type zeolite (ZSM-5) nanomaterials (nanocrystals, nanosheets and nanosponges) after adsorption and photoexcitation of t-stilbene (t-St).
Double addition of phenylacetylene onto the mixed bridge phosphinito–phosphanido Pt(i) complex [(PHCy2)Pt(μ-PCy2){κ2P,O-μ-P(O)Cy2}Pt(PHCy2)](Pt–Pt)
Authors: Todisco Stefano , Latronico Mario , Gallo Vito , Re Nazzareno , Marrone Alessandro , Tolbatov Iogann , Mastrorilli Piero
Published: May 2020

Double addition of phenylacetylene onto the Pt(i)–Pt(i) complex [(PHCy2)Pt(μ-PCy2){κ2P,O-μ-P(O)Cy2}Pt(PHCy2)] (Pt–Pt) affords the η1-alkenyl-μ,η1:η2-alkynyl complex [(η1-trans-(Ph)HCCH)(PHCy2)Pt(μ-PCy2)(μ,η1:η2-PhCC)Pt{κP-P(O)Cy2}(PHCy2)].
Luminescent lanthanide complexes with a pyridine-bis(carboxamide)-bithiophene sensitizer showing wavelength-dependent singlet oxygen generation
Authors: Johnson Katherine R. , Vittardi Sebastian B. , Gracia-Nava Manuel A. , Rack Jeffrey J. , de Bettencourt-Dias Ana
Published: May 2020

A new pyridine-bis(carboxamide)-based ligand with a bithiophene pendant, 2Tcbx, was synthesized.
Photophysical, photodynamical, redox properties and BSA interactions of novel isomeric tetracationic peripheral palladium(ii)-bipyridyl porphyrins
Authors: da Silveira Santos Fabiano , da Silveira Carolina H. , Souza Nunes Fábio , Ferreira Daniele C. , Victória Henrique F. V. , Krambrock Klaus , Chaves Otávio A. , Rodembusch Fabiano S. , Iglesias Bernardo A.
Published: May 2020

Exploring photophysical/ROS species of Pd(ii)-porphyrins.
Side-chain tuning in conjugated polymer photocatalysts for improved hydrogen production from water
Authors: Woods Duncan J. , Hillman Sam A. J. , Pearce Drew , Wilbraham Liam , Flagg Lucas Q. , Duffy Warren , McCulloch Iain , Durrant James R. , Guilbert Anne A. Y. , Zwijnenburg Martijn A. , Sprick Reiner Sebastian , Nelson Jenny , Cooper Andrew I.
Published: May 2020

Structure–property–activity relationships in solution processable polymer photocatalysts for hydrogen production from water were probed by varying the chemical structure of both the polymer side-chains and the polymer backbone.
Multi-state pair-density functional theory
Authors: Bao Jie J. , Zhou Chen , Varga Zoltan , Kanchanakungwankul Siriluk , Gagliardi Laura , Truhlar Donald G.
Published: May 2020

Multi-state Pair-Density Functional Theory (MS-PDFT) gives the correct topology of interacting potential energy surfaces where state-specific calculations fail.
Aqueous phase fabrication and conversion of Pb(OH)Br into a CH3NH3PbBr3 perovskite and its application in resistive memory switching devices
Authors: Attique Sanam , Ali Nasir , Khatoon Rabia , Ali Shahid , Abbas Akmal , Yu Yangchun , Hou Jiahui , Cao Bingqiang , Wu Huizhen , Yang Shikuan
Published: May 2020

An MAPbBr3 perovskite is converted from Pb(OH)Br in water, and is used to construct a stable resistive-memory storage device.
A web-based automated machine learning platform to analyze liquid biopsy data
Authors: Shen Hanfei , Liu Tony , Cui Jesse , Borole Piyush , Benjamin Ari , Kording Konrad , Issadore David
Published: May 2020

We have developed a web-based, self-improving and overfitting-resistant automated machine learning tool tailored specifically for liquid biopsy data, where machine learning models can be built without the user's input.
Density functional theory investigations on the coordination of Pa(v) withN,N-dialkylamide
Authors: Ma Jun , Yang Chuting , Han Jun , Hu Sheng , Yu Haizhu , Long Xinggui
Published: May 2020

The density functional theory (DFT) method was used to study the coordination of a series ofN,N-dialkylamides with Pa(v) to shed light on the inherent principles for screening amide extractants of Pa(v) from aqueous solution.
Conjugated small organic molecules: synthesis and characterization of 4-arylpyrazole-decorated dibenzothiophenes
Authors: Panda Satyajit , Jat Ram Singh , Fayaz Amir , Saha Jony , Thirumoorthi Ramalingam , Roy Tapta Kanchan , Bhanuchandra M.
Published: May 2020

4-Arylpyrazole-decorated dibenzothiophenes have been synthesized.
A unique synthesis of rare-earth-Co-based single crystal particles by “self-aligned” Co nano-arrays
Authors: Wu Qiong , Cong Liying , Yue Ming , Li Chenglin , Ma Zhenhui , Ma Xiangyu , Wang YaTao
Published: May 2020

Rare-earth-Co-based single crystal particles were synthesized by reductive annealing of “self-aligned” CoNRs@Sm2O3 nano-arrays without stabilizer coating.
Mild generation of surface oxygen vacancies on CeO2 for improved CO2 photoreduction activity
Authors: Wang Min , Shen Meng , Jin Xixiong , Tian Jianjian , Zhou Yajun , Shao Yiran , Zhang Lingxia , Li Yongsheng , Shi Jianlin
Published: May 2020

The increased oxygen vacancies at the surface of CeO2 by using the OA–N2 method benefit the photoreduction of CO2 to CO.
Formation and manipulation of domain walls with 2 nm domain periodicity in BaTiO3 without contact electrodes
Authors: Barzilay Maya , Ivry Yachin
Published: May 2020

In situ contactless formation and switching of two nanometre periodic ferroelectric domains in BaTiO3.
Theoretical anchoring effect of new phosphorus allotropes for lithium–sulfur batteries
Authors: Li Chunmei , He Linxin , Luo Jianglei , Tang Jianfeng , Cheng Nanpu , Chen Zhiqian
Published: May 2020

Phosphorus allotropes α-P, β-P, γ-P, δ-P, ε-P, ζ-P, θ-P and η-P, have been investigated as anchoring materials for Li–S batteries.
Highly modified steroids from Inonotus obliquus
Authors: Zou Chun-Xin , Hou Zi-Lin , Bai Ming , Guo Rui , Lin Bin , Wang Xiao-Bo , Huang Xiao-Xiao , Song Shao-Jiang
Published: May 2020

Six undescribed steroids including two 8,14-seco-4-methylpregnanes were isolated from the fungus Inonotus obliquus, and were evaluated for neuroprotective effects.
Diphenyl functional porphyrins and their metal complexes as visible-light photoinitiators for free-radical, cationic and thiol–ene polymerizations
Authors: Marcille Hugo , Malval Jean-Pierre , Presset Marc , Bogliotti Nicolas , Blacha-Grzechnik Agata , Brezová Vlasta , Yagci Yusuf , Versace Davy-Louis
Published: May 2020

Diphenyl functional porphyrin derivatives as new visible-light photoinitiators for efficient free-radical, cationic and thiol–ene polymerizations.
Linking triptycene to silole: a fruitful association
Authors: Amro Kassem , Thakur Anil K. , Rolland Marc , Van Der Lee Arie , Lemaur Vincent , Lazzaroni Roberto , Rault-Berthelot Joëlle , Poriel Cyril , Hirsch Lionel , Clément Sébastien , Gerbier Philippe
Published: May 2020

We report a remarkable reversible mechanofluorochromism due to the stimulated swinging of a silole core between its triptycene side-groups.
Chain-length effect on binary superlattices of polymer-tethered nanoparticles
Authors: Wang Ke , Li Fan , Jin Seon-Mi , Wang Kui , Tian Di , Hussain Mubashir , Xu Jiangping , Zhang Lianbin , Liao Yonggui , Lee Eunji , Yi Gi-Ra , Xie Xiaolin , Zhu Jintao
Published: May 2020

The co-assembly behavior of polymer-tethered NPs is determined by the chain-length of the polymer ligand on the two sized NPs, and exhibits three different models, where each one has its own key factor that determines the crystalline structure.
Near-infrared light-activated membrane fusion for cancer cell therapeutic applications
Authors: Huang Fujian , Duan Ruilin , Zhou Zhixin , Vázquez-González Margarita , Xia Fan , Willner Itamar
Published: May 2020

A NIR light activatable membrane fusion method was developed for cancer cell therapeutic applications.
Observations of tetrel bonding between sp3-carbon and THF
Authors: Heywood Victoria L. , Alford Thomas P. J. , Roeleveld Julius J. , Lekanne Deprez Siebe J. , Verhoofstad Abraham , van der Vlugt Jarl Ivar , Domingos Sérgio R. , Schnell Melanie , Davis Anthony P. , Mooibroek Tiddo J.
Published: May 2020

sp3-C⋯THF tetrel bonding was observed in the crystalline state and in the gas phase. Density functional calculations revealed interaction energies up to −11.2 kcal mol−1and showed that these adducts are held together mainly by electrostatics.
The endeavor of vibration-induced emission (VIE) for dynamic emissions
Authors: Zhang Zhiyun , Sun Guangchen , Chen Wei , Su Jianhua , Tian He
Published: May 2020

The emission response for vibration-induced emission luminogens is highly sensitive to the encountered steric hindrance during the planarization process such that a tiny structural variation could induce an obvious change in fluorescence.
The role of porphyrin peripheral substituents in determining the reactivities of ferrous nitrosyl species
Authors: Amanullah Sk , Dey Abhishek
Published: May 2020

Ferrous nitrosyl {FeNO}7species is an intermediate common to the catalytic cycles of Cd1NiR and CcNiR, two heme-based nitrite reductases (NiR), and its reactivity varies dramatically in these enzymes.
An efficient bi-functional permselective separator coated with cubic type-Li7La3Zr2O12and activated carbon for lithium–sulfur batteries
Authors: Angulakshmi N. , Dhanalakshmi R. Baby , Półrolniczak Paulina , Walkowiak Mariusz , Xie Pengfei , Tian Xiaohui , Zhou Yingke , Stephan A. Manuel
Published: May 2020

Controlling the shuttling of lithium polysulphides (LiPS) to enhance the utilization of elemental sulfur has been considered as an important issue to improve the energy density and coulombic efficiency of lithium–sulfur batteries.
MicroRNA-367 directly targets PIK3R3 to inhibit proliferation and invasion of oral carcinoma cells
Authors: Sun Haitao , Feng Xiaodong
Published: May 2020

Recently, microRNA-367 (miR-367) has been reported to function as both tumor suppressor and oncogene in several cancer types, including gastric cancer, hepatocellular cancer and lung cancer. However, the biological function of miR-367 and its precise mechanisms in oral squamous cell carcinoma (OSCC) have not been well clarified. The aim of the present study was to study the roles of miR-367/PIK3R3 axis in OSCC. The levels of PIK3R3 and miR-367 were detected by quantitative PCR assay in OSCC tissues and cell lines. Moreover, the biological roles of miR-367 and PIK3R3 in OSCC cells were assessed by cell proliferation and invasion. The mRNA and protein levels of PIK3R3 were determined by using quantitative PCR and Western blotting assays. Luciferase assays were used to confirm that PIK3R3 was one target of miR-367. In the present study, the miR-367 level was dramatically reduced in OSCC tissues and cell lines, and the PIK3R3 expression was significantly enhanced. What’s more, the PIK3R3 expression was negatively related to the miR-367 level in OSCC tissues. Furthermore, up-regulation of miR-367 obviously restrained OSCC cells proliferation and invasion. We confirmed that miR-367 could directly target PIK3R3 by luciferase reporter assay. Besides, knockdown of PIK3R3 also could markedly inhibit the proliferation and invasion of OSCC cells. Finally, overexpression of miR-367 in OSCC cells partially reversed the promoted effects of PIK3R3 up-regulation. Overexpression of miR-367 restrained OSCC cells proliferation and invasion via regulation of PIK3R3.
Epigenome-wide association study reveals CpG sites related to COG of neuroblastoma
Authors: Zhao Hao , Zhou Xiaojun , Sun Hu , Zhao Dongyun , Liu Hongfei , Huang Bin , Li Xingang , Gu Yinghao
Published: May 2020

Background. Neuroblastoma (NB) is the most common extracranial solid tumor in infants and children. Its variable location and complex pathogenesis make NB hard for early diagnosis and risk classification. Methodology. We analyzed the methylation data of 236 samples from patients with NB in Therapeutically Applicable Research to Generate Effective Treatments (TARGET) database. Kaplan–Meier survival analysis was used for comparing overall survival of NB patients in different groups. Epigenome-wide association study (EWAS) was conducted to screen CpGs significantly associated with NB patients’ Children’s Oncology Group (COG). Logistic regression method was used for constructing a model to predict NB patients’ COG. Results. NB patients in low COG showed significantly superior prognosis than those in high COG. A total of seven CpG sites were found closely related to COG. Logistic regression model based on those CpGs showed superior performance in separating NB patients in different COGs. Conclusions. The present study highlights the important role of DNA methylation in NB development, which might provide evidence for treatment decisions for children NB.
Using automated reasoning to explore the metabolism of unconventional organisms: a first step to explore host–microbial interactions
Authors: Frioux Clémence , Dittami Simon M. , Siegel Anne
Published: May 2020

Systems modelled in the context of molecular and cellular biology are difficult to represent with a single calibrated numerical model. Flux optimisation hypotheses have shown tremendous promise to accurately predict bacterial metabolism but they require a precise understanding of metabolic reactions occurring in the considered species. Unfortunately, this information may not be available for more complex organisms or non-cultured microorganisms such as those evidenced in microbiomes with metagenomic techniques. In both cases, flux optimisation techniques may not be applicable to elucidate systems functioning. In this context, we describe how automatic reasoning allows relevant features of an unconventional biological system to be identified despite a lack of data. A particular focus is put on the use of Answer Set Programming, a logic programming paradigm with combinatorial optimisation functionalities. We describe its usage to over-approximate metabolic responses of biological systems and solve gap-filling problems. In this review, we compare steady-states and Boolean abstractions of metabolic models and illustrate their complementarity via applications to the metabolic analysis of macro-algae. Ongoing applications of this formalism explore the emerging field of systems ecology, notably elucidating interactions between a consortium of microbes and a host organism. As the first step in this field, we will illustrate how the reduction in microbiotas according to expected metabolic phenotypes can be addressed with gap-filling problems.
Biomolecular complex viewed by dynamic nuclear polarization solid-state NMR spectroscopy
Authors: Chakraborty Arnab , Deligey Fabien , Quach Jenny , Mentink-Vigier Frederic , Wang Ping , Wang Tuo
Published: May 2020

Solid-state nuclear magnetic resonance (ssNMR) is an indispensable tool for elucidating the structure and dynamics of insoluble and non-crystalline biomolecules. The recent advances in the sensitivity-enhancing technique magic-angle spinning dynamic nuclear polarization (MAS-DNP) have substantially expanded the territory of ssNMR investigations and enabled the detection of polymer interfaces in a cellular environment. This article highlights the emerging MAS-DNP approaches and their applications to the analysis of biomolecular composites and intact cells to determine the folding pathway and ligand binding of proteins, the structural polymorphism of low-populated biopolymers, as well as the physical interactions between carbohydrates, proteins, and lignin. These structural features provide an atomic-level understanding of many cellular processes, promoting the development of better biomaterials and inhibitors. It is anticipated that the capabilities of MAS-DNP in biomolecular and biomaterial research will be further enlarged by the rapid development of instrumentation and methodology.
A Distinction Between Linguistic and Social Pragmatics Helps the Precise Characterization of Pragmatic Challenges in Children With Autism Spectrum Disorders and Developmental Language Disorder
Authors: Andrés-Roqueta Clara , Katsos Napoleon
Published: May 2020

Purpose

Children with autism spectrum disorders (ASDs) and children with developmental language disorder (DLD) face challenges with pragmatics, but the nature and sources of these difficulties are not fully understood yet. The purpose of this study was to compare the competence of children with ASD and children with DLD in two pragmatics tasks that place different demands on theory of mind (ToM) and structural language.

Method

Twenty Spanish-speaking children with ASD, 20 with DLD, and 40 age- and language-matched children with neurotypical development were assessed using two pragmatics tasks: a linguistic pragmatics task, which requires competence with structural language, and a social pragmatics task, which requires competence with ToM as well.

Results

For linguistic pragmatics, the ASD group performed similarly to the DLD and language-matched groups, and performance was predicted by structural language. For social pragmatics, the ASD group performed lower than the DLD and language-matched groups, and performance was predicted both by structural language and ToM.

Conclusions

Children with ASD and children with DLD face difficulties in linguistic pragmatics tasks, in keeping with their structural language. Children with ASD face exceptional difficulties with social pragmatics tasks, due to their difficulties with ToM. The distinction between linguistic and social pragmatic competences can inform assessment and intervention for pragmatic difficulties in different populations.
Torque enhancement of dual three‐phase PMSM by harmonic injection
Authors: Hu Yashan , Huang Keyuan , Li Xuefei , Luo Derong , Huang Shoudao , Ma Xiandong
Published: May 2020

The torque enhancement of the dual three‐phase permanent magnet synchronous machine (DT‐PMSM) drive system by full exploitation of flux‐linkage and current harmonics is comparatively studied in this study. The torque capability of DT‐PMSM is previously evaluated with strategies of harmonics utilisation, i.e. strategy 1 of third harmonic utilisation and strategy 2 of fifth and seventh harmonic utilisation, which can extend the torque capability by 18.2 and 9.0%, respectively. However, the full exploitation of harmonics including third, fifth, and seventh harmonics in the dual three‐phase system is not addressed. In this study, the strategy 3 of third, fifth, and seventh harmonic utilisation is also included. Its corresponding harmonic current control is proposed and the average torque and harmonic torque are analysed in detail. Based on a test rig with existing prototype DT‐PMSM, the torque with strategy 3 is increased up to 26.5%, which is superior to the previous strategies.
Exact feedback linearisation optimal control for single‐inductor dual‐output boost converter
Authors: Wu Jiarong , Lu Yimin
Published: May 2020

To minimise the cross‐regulation of single‐inductor multiple‐output switching converters, an exact feedback linearisation (EFL) optimal control strategy is proposed in this study. Using the single‐inductor dual‐output (SIDO) boost converter as an example, an affine non‐linear system based on the non‐linearity of the system is established, the mechanism of the low‐voltage output of the SIDO boost converter is analysed in detail. Then the qualification of the established model for EFL is theoretically confirmed. Meanwhile, the corresponding output functions for the linearisation of the non‐linear system in Brunovsky normal form are constructed, and the theoretical grounds supporting the ability of the output functions to track the reference outputs are further investigated. In addition, the optimal control technology is applied to EFL control to obtain the non‐linear control law of the system. Furthermore, the design method of optimal feedback coefficients is given, and a SIDO boost converter system with low‐voltage output is designed and realised. The simulation results show that this control strategy provides a better regulation performance than common‐mode and differential‐mode voltage control strategies and that it can effectively minimise the cross‐regulation of the system. Finally, the experimental results further verify the correctness and effectiveness of the proposed control strategy.
Non‐isolated LLC resonant converter with suppressed circulating current and automatic resonant frequency matching capability
Authors: Dobi Abdulhakeem Mohammed , Sahid Mohd Rodhi Bin , Sheikh Usman Ullah
Published: May 2020

This study proposed a novel non‐isolated half‐bridge Inductor‐Inductor‐Capacitor (HB LLC) resonant converter with automatic resonant frequency adjustment ability and a circulating current suppression auxiliary circuit. The proposed converter employs a hybrid modulation technique based on frequency modulation (FM) and pulse width modulation (PWM) to regulate the output voltage. At the nominal operating point, all the excellent attributes of a conventional LLC converter over the entire load range are maintained and output voltage control is achieved with FM. However, when the input voltage decreased to a level that LLC output voltage cannot be maintained with FM, the primary switches will operate at the minimum switching frequency and the auxiliary switch will be turned ON with PWM. The auxiliary switch is turned ON with zero‐voltage switching and automatically matching the circuit resonant frequency with the switching frequency for optimal operation. The effective resonant inductor is energised directly from the dc bus storing more energy which is later released to the load to achieving high gain while maintaining the desired output voltage with a narrow frequency span. In addition, the converter exhibits low circulating current under an enhanced gain condition. Experimental results are presented on a 60 W prototype to validate the theoretical prediction. The proposed converter has a peak efficiency of 97%.