bluuebunny/crossref_metadata_2025_split huggingface dataset:
A cyclic bis[2]catenane metallacage
Authors: Wang Yiliang , Zhang Yicheng , Zhou Zhixuan , Vanderlinden Ryan T. , Li Bin , Song Bo , Li Xiaopeng , Cui Lei , Li Jian , Jia Xueshun , Fang Jianhui , Li Chunju , Stang Peter J. 
Published: June 2020

AbstractCatenated cages represent chemistry’s challenging synthetic targets because a three-dimensional assembly is necessary for their formation. Herein, a cyclic bis[2]catenane is constructed through the coordination-driven self-assembly of the interlocked bis-metallacage, by the 90° Pt(II) heteroligation of the endo-functionalized double-bridged tweezer bearing pyridyl moieties and the tetra-carboxylated linker. NMR spectrometry, X-ray crystallography and mass spectrometry confirm the formation of a cyclic bis[2]catenane with “∞”-shaped topology via a 14-component self-assembly. Particularly, reversibly responsive transformation between the bis[2]catenane and the bis-metallacage can be realized by guest exchange, concentration effect and solvent effect. This work represents a novel example of a cyclic cage-based [2]catenane oligomer.
Dynamic active-site generation of atomic iridium stabilized on nanoporous metal phosphides for water oxidation
Authors: Jiang Kang , Luo Min , Peng Ming , Yu Yaqian , Lu Ying-Rui , Chan Ting-Shan , Liu Pan , de Groot Frank M. F. , Tan Yongwen 
Published: June 2020

AbstractDesigning efficient single-atom catalysts (SACs) for oxygen evolution reaction (OER) is critical for water-splitting. However, the self-reconstruction of isolated active sites during OER not only influences the catalytic activity, but also limits the understanding of structure-property relationships. Here, we utilize a self-reconstruction strategy to prepare a SAC with isolated iridium anchored on oxyhydroxides, which exhibits high catalytic OER performance with low overpotential and small Tafel slope, superior to the IrO2. Operando X-ray absorption spectroscopy studies in combination with theory calculations indicate that the isolated iridium sites undergo a deprotonation process to form the multiple active sites during OER, promoting the O–O coupling. The isolated iridium sites are revealed to remain dispersed due to the support effect during OER. This work not only affords the rational design strategy of OER SACs at the atomic scale, but also provides the fundamental insights of the operando OER mechanism for highly active OER SACs.
Information can explain the dynamics of group order in animal collective behaviour
Authors: MacGregor Hannah E. A. , Herbert-Read James E. , Ioannou Christos C. 
Published: June 2020

AbstractAnimal groups vary in their collective order (or state), forming disordered swarms to highly polarized groups. One explanation for this variation is that individuals face differential benefits or costs depending on the group’s order, but empirical evidence for this is lacking. Here we show that in three-spined sticklebacks (Gasterosteus aculeatus), fish that are first to respond to an ephemeral food source do so faster when shoals are in a disordered, swarm-like state. This is because individuals’ visual fields collectively cover more of their environment, meaning private information is more readily available in disordered groups. Once social information becomes available, however, the arrival times of subsequent group members to the food are faster in more ordered, polarized groups. Our data further suggest that first responding individuals (those that benefit from group disorder) maintain larger differences in heading angle to their nearest neighbours when shoaling, thereby explaining how conflict over whether private or social information is favoured can drive dynamic changes in collective behaviour.
Analysis of immune, microbiota and metabolome maturation in infants in a clinical trial of Lactobacillus paracasei CBA L74-fermented formula
Authors: Roggero Paola , Liotto Nadia , Pozzi Chiara , Braga Daniele , Troisi Jacopo , Menis Camilla , Giannì Maria Lorella , Berni Canani Roberto , Paparo Lorella , Nocerino Rita , Budelli Andrea , Mosca Fabio , Rescigno Maria 
Published: June 2020

AbstractMother’s milk is the best choice for infants nutrition, however when it is not available or insufficient to satisfy the needs of the infant, formula is proposed as an effective substitute. Here, we report the results of a randomized controlled clinical trial (NCT03637894) designed to evaluate the effects of two different dietary regimens (standard formula and Lactobacillus paracasei CBA L74-fermented formula) versus breastfeeding (reference group) on immune defense mechanisms (primary endpoint: secretory IgA, antimicrobial peptides), the microbiota and its metabolome (secondary outcomes), in healthy full term infants according to the type of delivery (n = 13/group). We show that the fermented formula, safe and well tolerated, induces an increase in secretory IgA (but not in antimicrobial peptides) and reduces the diversity of the microbiota, similarly, but not as much as, breastmilk. Metabolome analysis allowed us to distinguish subjects based on their dietary regimen and mode of delivery. Together, these results suggest that a fermented formula favors the maturation of the immune system, microbiota and metabolome.
Massively parallel reporter assays of melanoma risk variants identify MX2 as a gene promoting melanoma
Authors: Choi Jiyeon , Zhang Tongwu , Vu Andrew , Ablain Julien , Makowski Matthew M. , Colli Leandro M. , Xu Mai , Hennessey Rebecca C. , Yin Jinhu , Rothschild Harriet , Gräwe Cathrin , Kovacs Michael A. , Funderburk Karen M. , Brossard Myriam , Taylor John , Pasaniuc Bogdan , Chari Raj , Chanock Stephen J. , Hoggart Clive J. , Demenais Florence , Barrett Jennifer H. , Law Matthew H. , Iles Mark M. , Yu Kai , Vermeulen Michiel , Zon Leonard I. , Brown Kevin M. 
Published: June 2020

AbstractGenome-wide association studies (GWAS) have identified ~20 melanoma susceptibility loci, most of which are not functionally characterized. Here we report an approach integrating massively-parallel reporter assays (MPRA) with cell-type-specific epigenome and expression quantitative trait loci (eQTL) to identify susceptibility genes/variants from multiple GWAS loci. From 832 high-LD variants, we identify 39 candidate functional variants from 14 loci displaying allelic transcriptional activity, a subset of which corroborates four colocalizing melanocytecis-eQTL genes. Among these, we further characterize the locus encompassing the HIV-1 restriction gene,MX2(Chr21q22.3), and validate a functional intronic variant, rs398206. rs398206 mediates the binding of the transcription factor, YY1, to increaseMX2levels, consistent with thecis-eQTL ofMX2in primary human melanocytes. Melanocyte-specific expression of humanMX2in a zebrafish model demonstrates accelerated melanoma formation in aBRAFV600Ebackground. Our integrative approach streamlines GWAS follow-up studies and highlights a pleiotropic function ofMX2in melanoma susceptibility.
Ultrahigh high-strain-rate superplasticity in a nanostructured high-entropy alloy
Authors: Nguyen Nhung Thi-Cam , Asghari-Rad Peyman , Sathiyamoorthi Praveen , Zargaran Alireza , Lee Chong Soo , Kim Hyoung Seop 
Published: June 2020

AbstractSuperplasticity describes a material’s ability to sustain large plastic deformation in the form of a tensile elongation to over 400% of its original length, but is generally observed only at a low strain rate (~10−4 s−1), which results in long processing times that are economically undesirable for mass production. Superplasticity at high strain rates in excess of 10−2 s−1, required for viable industry-scale application, has usually only been achieved in low-strength aluminium and magnesium alloys. Here, we present a superplastic elongation to 2000% of the original length at a high strain rate of 5 × 10−2 s−1 in an Al9(CoCrFeMnNi)91 (at%) high-entropy alloy nanostructured using high-pressure torsion. The high-pressure torsion induced grain refinement in the multi-phase alloy combined with limited grain growth during hot plastic deformation enables high strain rate superplasticity through grain boundary sliding accommodated by dislocation activity.
Automated high-throughput Wannierisation
Authors: Vitale Valerio , Pizzi Giovanni , Marrazzo Antimo , Yates Jonathan R. , Marzari Nicola , Mostofi Arash A. 
Published: June 2020

AbstractMaximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At the same time, high-throughput (HT) computational materials design is an emergent field that promises to accelerate reliable and cost-effective design and optimisation of new materials with target properties. The use of MLWFs in HT workflows has been hampered by the fact that generating MLWFs automatically and robustly without any user intervention and for arbitrary materials is, in general, very challenging. We address this problem directly by proposing a procedure for automatically generating MLWFs for HT frameworks. Our approach is based on the selected columns of the density matrix method and we present the details of its implementation in an AiiDA workflow. We apply our approach to a dataset of 200 bulk crystalline materials that span a wide structural and chemical space. We assess the quality of our MLWFs in terms of the accuracy of the band-structure interpolation that they provide as compared to the band-structure obtained via full first-principles calculations. Finally, we provide a downloadable virtual machine that can be used to reproduce the results of this paper, including all first-principles and atomistic simulations as well as the computational workflows.
Role of atomic-scale thermal fluctuations in the coercivity
Authors: Toga Yuta , Miyashita Seiji , Sakuma Akimasa , Miyake Takashi 
Published: June 2020

AbstractThe microscopic mechanism of coercivity at finite temperature is a crucial issue for permanent magnets. Here we present the temperature dependence of the coercivity of an atomistic spin model for the highest-performance magnet Nd2Fe14B. For quantitative analysis of the magnetization reversal with thermal fluctuations, we focus on the free energy landscape as a function of the magnetization. The free energy is calculated by the replica-exchange Wang–Landau method. This approach allows us to address a slow nucleation problem, i.e., thermal activation effects, in the magnetization reversal. We concretely observed that the thermal fluctuations lead to a downward convexity in the coercivity concerning the temperature. Additionally, through analyzing the microscopic process of the thermal activation (nucleation), we discover the activation volume is insensitive to a magnetic field around the coercivity. The insensitivity explains the linear reduction of the free energy barrier by the magnetic field in the nucleation process.
Persistent STAG2 mutation despite multimodal therapy in recurrent pediatric glioblastoma
Authors: Hong Christopher S. , Vasquez Juan C. , Kundishora Adam J. , Elsamadicy Aladine A. , Beckta Jason M. , Sule Amrita , Marks Asher M. , Leelatian Nalin , Huttner Anita , Bindra Ranjit S. , DiLuna Michael L. , Kahle Kristopher T. , Erson-Omay E. Zeynep 
Published: June 2020

AbstractSimilar to their adult counterparts, the prognosis for pediatric patients with high-grade gliomas remains poor. At time of recurrence, treatment options are limited and remain without consensus. This report describes the genetic findings, obtained from whole-exome sequencing of a pediatric patient with glioblastoma who underwent multiple surgical resections and treatment with standard chemoradiation, as well as a novel recombinant poliovirus vaccine therapy. Strikingly, despite the variety of treatments, there was persistence of a tumor clone, characterized by a deleterious STAG2 mutation, whose deficiency in preclinical studies can cause aneuploidy and aberrant mitotic progression, but remains understudied in the clinical setting. There was near elimination of an EGFR mutated and amplified tumor clone after gross total resection, standard chemoradiation, and poliovirus therapy, followed by the emergence of a persistently STAG2 mutated clone, with rare mutations in PTPN11 and BRAF, the latter composed of a novel deleterious mutation previously not reported in pediatric glioblastoma (p.D594G). This was accompanied by a mutation signature shift towards one characterized by increased DNA damage repair defects, consistent with the known underlying STAG2 deficiency. As such, this case represents a novel report following the clinical and genetic progression of a STAG2 mutated glioblastoma, including treatment with a novel and emerging immunotherapy. Although STAG2 deficiency comprises only a small subset of gliomas, this case adds clinical evidence to existing preclinical data supporting a role for STAG2 mutations in gliomagenesis and resistance to standard therapies.
Feasibility, potency, and safety of growing human mesenchymal stem cells in space for clinical application
Authors: Huang Peng , Russell Athena L. , Lefavor Rebecca , Durand Nisha C. , James Elle , Harvey Larry , Zhang Cuiping , Countryman Stefanie , Stodieck Louis , Zubair Abba C. 
Published: June 2020

AbstractGrowing stem cells on Earth is very challenging and limited to a few population doublings. The standard two-dimensional (2D) culture environment is an unnatural condition for cell growth. Therefore, culturing stem cells aboard the International Space Station (ISS) under a microgravity environment may provide a more natural three-dimensional environment for stem cell expansion and organ development. In this study, human-derived mesenchymal stem cells (MSCs) grown in space were evaluated to determine their potential use for future clinical applications on Earth and during long-term spaceflight. MSCs were flown in Plate Habitats for transportation to the ISS. The MSCs were imaged every 24–48 h and harvested at 7 and 14 days. Conditioned media samples were frozen at −80 °C and cells were either cryopreserved in 5% dimethyl sulfoxide, RNAprotect, or paraformaldehyde. After return to Earth, MSCs were characterized to establish their identity and cell cycle status. In addition, cell proliferation, differentiation, cytokines, and growth factors’ secretion were assessed. To evaluate the risk of malignant transformation, the space-grown MSCs were subjected to chromosomal, DNA damage, and tumorigenicity assays. We found that microgravity had significant impact on the MSC capacity to secrete cytokines and growth factors. They appeared to be more potent in terms of immunosuppressive capacity compared to their identical ground control. Chromosomal, DNA damage, and tumorigenicity assays showed no evidence of malignant transformation. Therefore, it is feasible and potentially safe to grow MSCs aboard the ISS for potential future clinical applications.
Structure and magnetic properties of epitaxial CaFe2O4 thin films
Authors: Damerio Silvia , Nukala Pavan , Juraszek Jean , Reith Pim , Hilgenkamp Hans , Noheda Beatriz 
Published: June 2020

AbstractCaFe2O4 is a highly anisotropic antiferromagnet reported to display two spin arrangements with up–up–down–down (phase A) and up–down–up–down (phase B) configurations. The relative stability of these phases is ruled by the competing ferromagnetic and antiferromagnetic interactions between Fe3+ spins arranged in two different environments, but a complete understanding of the magnetic structure of this material does not exist yet. In this study, we investigate epitaxial CaFe2O4 thin films grown on TiO2 (110) substrates by means of pulsed laser deposition (PLD). Structural characterization reveals the coexistence of two out-of-plane crystal orientations and the formation of three in-plane oriented domains. The magnetic properties of the films, investigated macroscopically as well as locally, including highly sensitive Mössbauer spectroscopy, reveal the presence of just one order parameter showing long-range ordering below T = 185 K and the critical nature of the transition. In addition, a non-zero in-plane magnetization is found, consistent with the presence of uncompensated spins at phase or domain boundaries, as proposed for bulk samples.
A critical review of the application of electromagnetic fields for scaling control in water systems: mechanisms, characterization, and operation
Authors: Lin Lu , Jiang Wenbin , Xu Xuesong , Xu Pei 
Published: June 2020

AbstractScale deposits in water systems often result in ample technical and economic problems. Conventional chemical treatments for scale control are expensive and may cause health concerns and ecological implications. Non-chemical water treatment technologies such as electromagnetic field (EMF) are attractive options so the use of scale inhibitors, anti-scalants, or other chemical involved processes can be avoided or minimized. Although there are demonstrated beneficial effects of EMF on scale control, the scientific basis for its purported effectiveness is not clear in the available literature, especially lack of quantitative assessment and systematic evaluation of the effectiveness of EMF technologies. This review aims to elucidate the factors pertaining to EMF water treatment and their anti-scaling effects. We have critically reviewed relevant literature on EMF scale control, in particular recent studies, in various water systems, including desalination membranes, heat exchangers (e.g., cooling towers), water pipes, and bulk solutions. We systematically studied the impacts of operational conditions on EMF efficacy, and quantitatively evaluated the EMF improvement on scaling control. The scaling prevention mechanisms, conventional and cutting-edge characterization methods, and potential real-time monitoring techniques are summarized and discussed. The economic benefits of EMF treatment in terms of chemicals, operation and maintenance costs are highlighted. This review provides guidelines for future EMF system design and points out the research needed to further enhance EMF treatment performance.
Long-term population monitoring of a territorial forest raptor species
Authors: Jiménez-Franco María V. , Martínez José E. , Pagán Iluminada , Calvo José F. 
Published: June 2020

AbstractWe provide field monitoring data of a territorial raptor (the booted eagle,Hieraaetus pennatus), that was intensively monitored over a period of 18 years (1998–2015) in a Mediterranean forested area of south-eastern Spain designated as a Special Protection Area (Natura 2000 Network) for this species. The data set compiles all the relevant information about the occupation of territories and nests, reproductive ecology, long-term monitoring of marked individuals and influence of parent’s colour morph on brood size. Several questions concerning the population ecology of forest-dwelling raptors and factors conditioning territorial occupancy, such as location cues or site fidelity, are addressed. This type of long-term population monitoring has high potential for replication, reuse and comparison purposes, providing insights for monitoring other long-lived, territorial species.
Pringle Maneuver in Extended Liver Resection: A propensity score analysis
Authors: Al-Saeedi Mohammed , Ghamarnejad Omid , Khajeh Elias , Shafiei Saeed , Salehpour Roozbeh , Golriz Mohammad , Mieth Markus , Weiss Karl Heinz , Longerich Thomas , Hoffmann Katrin , Büchler Markus W. , Mehrabi Arianeb 
Published: June 2020

AbstractDespite the ongoing decades-long controversy, Pringle maneuver (PM) is still frequently used by hepatobiliary surgeons during hepatectomy. The aim of this study was to investigate the effect of PM on intraoperative blood loss, morbidity, and posthepatectomy hemorrhage (PHH). A series of 209 consecutive patients underwent extended hepatectomy (EH) (≥5 segment resection). The association of PM with perioperative outcomes was evaluated using multivariate analysis with a propensity score method to control for confounding. Fifty patients underwent PM with a median duration of 19 minutes. Multivariate analysis revealed that risk of excessive intraoperative bleeding (≥1500 ml; odds ratio [OR] 0.27, 95%-confidence interval [CI] 0.10–0.70, p = 0.007), major morbidity (OR 0.41, 95%-CI 0.18–0.97, p = 0.041), and PHH (OR 0.22, 95%-CI 0.06–0.79, p = 0.021) were significantly lower in PM group after EH. Furthermore, there was no significant difference in 3-year recurrence-free-survival between groups. PM is associated with lower intraoperative bleeding, PHH, and major morbidity risk after EH. Performing PM does not increase posthepatectomy liver failure and does not affect recurrence rate. Therefore, PM seems to be justified in EH.
Targeting TRAF3IP2, Compared to Rab27, is More Effective in Suppressing the Development and Metastasis of Breast Cancer
Authors: Alt Eckhard U. , Wörner Philipp M. , Pfnür Andreas , Ochoa Joana E. , Schächtele Deborah J. , Barabadi Zahra , Lang Lea M. , Srivastav Sudesh , Burow Matthew E. , Chandrasekar Bysani , Izadpanah Reza 
Published: June 2020

AbstractHere we investigated the roles of Rab27a, a player in exosome release, and TRAF3IP2, an inflammatory mediator, in development and metastasis of breast cancer (BC) in vivo. Knockdown (KD) of Rab27a (MDAKDRab27a) or TRAF3IP2 (MDAKDTRAF3IP2) in triple negative MDA-MB231 cells reduced tumor growth by 70–97% compared to wild-type tumors (MDAw). While metastasis was detected in MDAw-injected animals, none was detected in MDAKDRab27a- or MDAKDTRAF3IP2-injected animals. Interestingly, micrometastasis was detected only in the MDAKDRab27a-injected group. In addition to inhibiting tumor growth and metastasis, silencing TRAF3IP2 disrupted inter-cellular inflammatory mediator-mediated communication with mesenchymal stem cells (MSCs) injected into contralateral mammary gland, evidenced by the lack of tumor growth at MSC-injected site. Of translational significance, treatment of pre-formed MDAw-tumors with a lentiviral-TRAF3IP2-shRNA not only regressed their size, but also prevented metastasis. These results demonstrate that while silencing Rab27a and TRAF3IP2 each inhibited tumor growth and metastasis, silencing TRAF3IP2 is more effective; targeting TRAF3IP2 inhibited tumor formation, regressed preformed tumors, and prevented both macro- and micrometastasis. Silencing TRAF3IP2 also blocked interaction between tumor cells and MSCs injected into the contralateral gland, as evidenced by the lack of tumor formation on MSCs injected site. These results identify TRAF3IP2 as a novel therapeutic target in BC.
Ultra-stable Mn1-xNixCO3 nano/sub-microspheres positive electrodes for high-performance solid-state asymmetric supercapacitors
Authors: Alagar Srinivasan , Madhuvilakku Rajesh , Mariappan Ramalakshmi , Karuppiah Chelladurai , Yang Chun-Chen , Piraman Shakkthivel 
Published: June 2020

AbstractLong–term cycling performance of electrodes for application in supercapcitor has received large research interest in recent years. Ultra-stable Mn1-xNixCO3 (x-0, 0.20, 0.25 and 0.30) nano/sub-microspheres were synthesized via simple co-precipitation method and the Mn1-xNixCO3 was confirmed by XRD, FT-IR, XPS and their morphology was studied by SEM and TEM analysis. Among the various Mn1-xNixCO3 electrodes, the Mn0.75Ni0.25CO3 electrode exhibited the higher specific capacitance (364 F g−1 at 1 A g−1) with capacity retention of 96% after 7500 cycles at 5 A g−1. Moreover, the assembled solid-state asymmetric supercapacitor based on Mn0.75Ni0.25CO3//graphene nanosheets performed a high specific capacity of 46 F g−1 and energy density of 25 Wh kg−1 at a power density of 499 W kg−1 along with high capacity retention of 87.7% after 7500 cycles. The improved electrochemical performances are mainly owing to the intrinsic conductivity and electrochemical activity of MnCO3 after Mn1-xNixCO3 (x-0.20, 0.25 and 0.30) with appropriate Ni concentration. This study highlights the potentiality of the Mn0.75Ni0.25CO3//GNS asymmetric supercapacitor device for promising energy storage applications.