bluuebunny/crossref_metadata_2025_split huggingface dataset:
Piptides: New, Easily Accessible Chemotypes For Interactions With Biomolecules
Authors: Arancillo Maritess , Taechalertpaisarn Jaru , Liang Xiaowen , Burgess Kevin 
Published: December 2020

AbstractSmall molecule probe development is pivotal in biomolecular science. Research described here was undertaken to develop a non‐peptidic chemotype, piptides, that is amenable to convenient, iterative solid‐phase syntheses, and useful in biomolecular probe discovery. Piptides can be made from readily accessible pip acid building blocks and have good proteolytic and pH stabilities. An illustrative application of piptides against a protein‐protein interaction (PPI) target was explored. The Exploring Key Orientations (EKO) strategy was used to evaluate piptide candidates for this. A library of only 14 piptides contained five members that disrupted epidermal growth factor (EGF) and its receptor, EGFR, at low micromolar concentrations. These piptides also caused apoptotic cell death, and antagonized EGF‐induced phosphorylation of intracellular tyrosine residues in EGFR.
Bismutamide als einfache Vermittler hochselektiver Pn−Pn‐Radikal‐Kupplungsreaktionen (Pn=N, P, As)
Authors: Oberdorf Kai , Hanft Anna , Ramler Jacqueline , Krummenacher Ivo , Bickelhaupt F. Matthias , Poater Jordi , Lichtenberg Crispin 
Published: December 2020

AbstractDie kontrollierte Generierung wohldefinierter Radikalspezies und deren Nutzung in selektiven Folgereaktionen sind wichtige und herausfordernde Aufgaben in der Synthesechemie. Wir zeigen hier, dass einfache Bismutamidverbindungen des Typs [Bi(NAr2)3] in der Lage sind, bei Raumtemperatur in Lösung Aminylradikale (NAr2). freizusetzen. Als Produkte dieser Reaktionen werden die entsprechenden Hydrazine als Ergebnis hochselektiver N−N‐Kupplungen erhalten. Die Anwendung dieser einfachen homolytischen Bi−Pn‐Bindungsspaltung wurde auf die höheren Homologe der Pniktogene (Pn=N‐As) erweitert: Homoleptische Bismutamide ermöglichen die hochselektive Dehydrokupplung von HPnR2 zu R2Pn−PnR2. NMR‐ und EPR‐spektroskopische Untersuchungen sowie Einkristallröntgenstrukturanalyse und DFT‐Rechnungen zeigen, dass geringe homolytische Bi−N‐Bindungsspaltungsenergien vorliegen, dass Radikalkupplungen in der Koordinationssphäre des Bismutzentrums anzunehmen sind und dass diese Reaktionen über die Einstellung elektronischer und sterischer Parameter effektiv gesteuert werden können.
Reactivity and Mechanisms of Photoactivated Heterometallic [RuIINiII] and [RuIINiIIRuII] Catalysts for Dihydrogen Generation from Water
Authors: El Harakeh Nour , de Morais Ana C. P. , Rani Neha , Gomez Javier A. G. , Cousino Abigail , Lanznaster Mauricio , Mazumder Shivnath , Verani Cláudio N. 
Published: December 2020

AbstractTwo heterometallic photocatalysts were designed and probed for water reduction. Both [(bpy)2RuIINiII(L1)](ClO4)2 (1) and [(bpy)2RuIINiII(L2)2RuII(bpy)2](ClO4)2 (2) can generate the low‐valent precursor involved in hydride formation prior to dihydrogen generation. However, while the bimetallic [RuIINiII] (1) requires the presence of an external photosensitizer to trigger catalytic activity, the trimetallic [RuIINiIIRuII] (2) displays significant coupling between the catalytic and light‐harvesting units to promote intramolecular multielectron transfer and perform photocatalysis at the Ni center. A concerted experimental and theoretical effort proposes mechanisms to explain why 1 is unable to achieve self‐supported catalysis, while 2 is fully photocatalytic.
An Aluminosilicate Zeolite Containing Rings of Tetrahedral Atoms with All Odd Numbers from Five to Eleven
Authors: Jo Donghui , Zhang Yaping , Lee Jeong Hwan , Mayoral Alvaro , Shin Jiho , Kang Na Young , Park Yong‐Ki , Hong Suk Bong 
Published: December 2020

AbstractHerein we report the synthesis, structure solution, and catalytic properties of PST‐31, which has an unprecedented framework topology. This high‐silica (Si/Al=16) zeolite was synthesized using a pyrazolium‐based dication with a tetramethylene linker as an organic structure‐directing agent (OSDA) in hydroxide media. The PST‐31 structure is built from new building layers containing four‐, five‐, six‐, and seven‐membered rings, which are connected by single four‐membered rings in the interlayer region to form a two‐dimensional pore system. Its channels consist of [4.56.6.9.11] and [5.6.7.9.10.11] cavities and are thus delimited by nine‐, ten‐, and eleven‐membered rings. The OSDA cations in as‐synthesized PST‐31 were determined to reside without disorder in the large [42.514.64.72.94] cavities composed of smaller [4.56.6.9.11] and [5.6.7.9.10.11] ones, leading to a symmetry coincidence between the OSDA and the surrounding zeolite cavity. The proton form of PST‐31 was found to be selective for the cracking of n‐hexane to light olefins.
Three‐Dimensional Virtual Pathology Specimens: Decrease in Student Performance upon Switching to Digital Models
Authors: Vaduva Adrian O. , Serban Costela L. , Lazureanu Codruta D. , Cornea Remus , Vita Octavia , Gheju Adelina , Jurescu Aura , Mihai Ioana , Olteanu Emilian G. , Lupu Vlad , Pup Alexandra , Cornianu Marioara , Mureșan Anca , Taban Sorina , Dema Alis L. C. 
Published: December 2020

Several alternatives to formalin‐stored physical specimens have been described in medical literature, but only a few studies have addressed the issue of learning outcomes when these materials were employed. The aim of this study was to conduct a prospective controlled study to assess student performance in learning anatomic pathology when adding three‐dimensional (3D) virtual models as adjunct teaching materials in the study of macroscopic lesions. Third‐year medical students (n = 501) enrolled at the Victor Babes University of Medicine and Pharmacy in Timisoara, Romania, were recruited to participate. Student performance was assessed through questionnaires. Students performed worse with new method, with poorer results in terms of overall (mean 77.6% ±SD 11.8% vs. 83.6% ±10.5) and individual question scores (percentage of questions with maximum score 34.6% ±25.6 vs. 47.7 ± 24.6). This decreased performance was generalizable, as it was observed across all language divisions and was independent of the teaching assistant involved in the process. In an open‐ended feedback evaluation of the new 3D specimens, most students agreed that the new method was better, bringing arguments both for and against these models. Although subjectively the students found the novel teaching materials to be more helpful, their learning performance decreased. A wider implementation as well as exposure to the technique and use of virtual specimens in medical teaching could improve the students’ performance outcome by accommodating the needs for novel teaching materials for digital natives.
Pain pathways and potential new targets for pain relief
Authors: Wang Menglan , Thyagarajan Baskaran 
Published: December 2020

AbstractPain is an unpleasant sensory and emotional experience that affects a sizable percentage of people on a daily basis. Sensory neurons known as nociceptors built specifically to detect damaging stimuli can be found throughout the body. They transmit information about noxious stimuli from mechanical, thermal, and chemical sources to the central nervous system and higher brain centers via electrical signals. Nociceptors express various channels and receptors such as voltage‐gated sodium and calcium channels, transient receptor potential channels, and opioid receptors that allow them to respond in a highly specific manner to noxious stimuli. Attenuating the pain response can be achieved by inhibiting or altering the expression of these pain targets. Achieving a deeper understanding of how these receptors can be affected at the molecular level can lead to the development of novel pain therapies. This review will discuss the mechanisms of pain, introduce the various receptors that are responsible for detecting pain, and future directions in pharmacological therapies.
The Role of Carbon Electrodes Pore Size Distribution on the Formation of the Cathode–Electrolyte Interphase in Lithium–Sulfur Batteries
Authors: Kensy Christian , Leistenschneider Desirée , Wang Shuwen , Tanaka Hideki , Dörfler Susanne , Kaneko Katsumi , Kaskel Stefan 
Published: December 2020

AbstractThe use of sulfur is advantageous in next generation lithium batteries replacing scarce metals and leading to enhanced specific energy compared to established energy storage devices. Herein, the utilization of microporous (d<2 nm) carbon/sulfur composites using a carbonate‐based electrolyte is studied to obtain more insights into the formation of a solid‐electrolyte interphase (SEI) layer on the cathode surface (cathode‐electrolyte interphase, CEI) in Li‐S cells. The sulfur was confined in model carbide‐derived carbon (CDC) system with uniform micropores as well as in commercial microporous activated carbon materials. The molecular structure of sulfur in the pores is characterized by means of EXAFS spectroscopy. The electrochemical evaluation of confined sulfur cathodes revealed quasi solid‐state transformation mechanism as well as the generation of a protective SEI layer on the cathode surface. This cathode‐electrolyte interphase (CEI) allows common microporous carbon/sulfur cathodes to reversibly cycle in carbonate‐based electrolyte, while mesoporous systems show rapid capacity fade due to permeable CEIs. Based on this result, the influence of the porosity of the porous carbon host materials on the essential cathodic SEI layer formation is discussed for carbonate‐based electrolytes in Li‐S batteries.
Effect of mesenchymal stem cells transplantation on the changes of oligodendrocyte lineage in rat brain with experimental autoimmune encephalomyelitis
Authors: Zhang Jun‐Mei , Wang Hua , Fan Yu‐Ying , Yang Feng‐Hua 
Published: December 2020

AbstractObjectiveTo explore the effect of bone marrow mesenchymal stem cells (BM‐MSCs) transplantation on the changes of oligodendrocyte lineage in brain of experimental autoimmune encephalomyelitis (EAE) rats.MethodsThe animals were divided into normal control group, EAE model group (EAE group), cell culture medium injection treatment group (placebo treatment group), and MSCs treatment group (treatment group). The changes of A2B5‐, O4‐, and CNPase‐positive cells in oligodendrocyte lineage in rat brain were observed after 1, 3, 7, 14, 21, and 28 days.ResultsThe number of A2B5‐positive cells in rat brain of the treatment group at each time point was significantly more than that of the EAE and placebo treatment groups, and most obvious at 14 days. The O4‐positive cells number at each time point in the treatment group was significantly increased compared with the EAE and placebo treatment groups, and most obvious at 14 days. The CNPase‐positive cells number at each time point in the treatment group was significantly increased compared with the EAE and placebo treatment groups, and most obvious at 14 days.ConclusionsMSCs treatment can increase cells expression in oligodendrocyte lineage, which laying a solid foundation for myelin regeneration.
Stimuli‐Responsive Self‐Sorting Hybrid Hydrogen‐Bonded/Metal‐Coordinated Cage
Authors: Motloch Petr , Hunter Christopher A. 
Published: December 2020

AbstractThe self‐assembly of a unique molecular container is reported: a hybrid hydrogen‐bonded/metal‐coordinated cage where both hydrogen‐bonding and metal‐coordination form the crucial part of the topology. The hybrid cage was prepared combining hydrogen‐bonded rosette motif and palladium(II)/platinum(II) coordination to a pyridine ligand. It was also shown that the hybrid cage could be prepared by integrative self‐sorting from simple components. For the first time the genuine dual character of the hybrid cage was manifested as both self‐assembling parts responded selectively to different stimuli (such as phosphine and cyanurate), which resulted in the disassembly of the cage.
Spatial extension of a bone remodeling dynamics model and its finite element analysis
Authors: Baldonedo Jacobo G. , Fernández José R. , Segade Abraham 
Published: December 2020

AbstractThere are many works dealing with the dynamics of bone remodeling, proposing increasingly complex and complete models. In the recent years, the efforts started to focus on developing models that not only reproduce the temporal evolution, but also include the spatial aspects of this phenomenon. In this work, we propose the spatial extension of an existing model that includes the dynamics of osteocytes. The spatial dependence is modeled in terms of a linear diffusion, as proposed in previous works dealing with related problems. The resulting model is then written in its variational form, and fully discretized using the well‐known finite element method and a combination of the implicit and explicit Euler schemes. The numerical algorithm is then analyzed, proving some a priori error estimates and its linear convergence. Finally, we extend the examples already published for the temporal model to one and two dimensions, showing the dynamics of the solution in the spatial domain.
Weak σ‐Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects
Authors: Yang Qingqing , Zhou Bohua , Li Qingzhong , Scheiner Steve 
Published: December 2020

AbstractThe replacement of a CH group of benzene by a triel (Tr) atom places a positive region of electrostatic potential near the Tr atom in the plane of the aromatic ring. This σ‐hole can interact with an X lone pair of XCCH (X=F, Cl, Br, and I) to form a triel bond (TrB). The interaction energy between C5H5Tr and FCCH lies in the range between 2.2 and 4.4 kcal/mol, in the order Tr=B<Ga<Al. This bond is strengthened by halogen substituents on the ring, particularly on the site adjacent to Tr. There is a much stronger strengthening trend as the F of the FCCH nucleophile is replaced by the heavier halogen atoms, rising up to 22 kcal/mol for ICCH. Adding a Li+ cation above the ring pulls density toward itself and thus magnifies the Tr σ‐hole. The TrB to the XCCH nucleophile is thereby magnified as is the strength of the TrB. This positive cooperativity is particularly large for Tr=B.
Internet of Things architecture challenges: A systematic review
Authors: Samizadeh Nikoui Tina , Rahmani Amir Masoud , Balador Ali , Haj Seyyed Javadi Hamid 
Published: December 2020

SummaryThe Internet of Things (IoT) is a rapidly growing trend within many domains, such as automotive, avionics, automation, energy, and health. IoT architecture is the system of numerous elements, including sensors, protocols, actuators, cloud services, and layers. IoT architecture plays an important role to provide desired services. Nowadays, tens of IoT architectures are provided by the research community. Many challenges have been identified by the research community, including interoperability, security and privacy, reliability, energy constraints, scalability, and lack of common standards. However, to provide suitable IoT architecture, the importance and priority of requirements in different scenarios may vary, and requirement analysis should be regarded. To this end, this paper presents a systematic mapping survey to give a review of IoT architecture and provide a structured overview of research trends. Moreover, a technical taxonomy is presented for these challenges according to reviewed studies. This classification model can be used as a guideline for future works.
Type‐I Interferon assessment in 45 minutes using the FilmArray® PCR platform in SARS‐CoV‐2 and other viral infections
Authors: Mommert Marine , Perret Magali , Hockin Matthew , Viel Sébastien , Belot Alexandre , Richard Jean‐Christophe , Mezidi Mehdi , Fassier Jean‐Baptiste , Javouhey Etienne ,   ANTOINE Study Group,   COVID‐SER Study Group,   COVID‐HCL Study Group, Hemmert Andrew , Mallet François , Trouillet‐Assant Sophie , Brengel‐Pesce Karen 
Published: December 2020

AbstractLow concentrations of type‐I interferon (IFN) in blood seem to be associated with more severe forms of Coronavirus disease 2019 (COVID‐19). However, following the type‐I interferon response (IR) in early stage disease is a major challenge. We evaluated detection of a molecular interferon signature on a FilmArray® system, which includes PCR assays for four interferon stimulated genes. We analyzed three types of patient populations: (i) children admitted to a pediatric emergency unit for fever and suspected infection, (ii) ICU‐admitted patients with severe COVID‐19, and (iii) healthcare workers with mild COVID‐19. The results were compared to the reference tools, that is, molecular signature assessed with Nanostring® and IFN‐α2 quantification by SIMOA® (Single MOlecule Array). A strong correlation was observed between the IR measured by the FilmArray®, Nanostring®, and SIMOA® platforms (r‐Spearman 0.996 and 0.838, respectively). The FilmArray® panel could be used in the COVID‐19 pandemic to evaluate the IR in 45‐min with 2 min hand‐on‐time at hospitalization and to monitor the IR in future clinical trials.
Dodecamethoxyneopentasilane as a New Building Block for Defined Silicon Frameworks
Authors: Lainer Thomas , Leypold Mario , Kugler Christoph , Fischer Roland C. , Haas Michael 
Published: December 2020

AbstractIn this contribution, a convenient synthetic method to obtain tris(trimethoxysilyl)silanides (M=Li, Na, K, Cu) 5 a–d is described. 5 a–d are easily accessible deriving from dodecamethoxyneopantasilane 4 in excellent yields and could be fully characterized via NMR spectroscopy and X‐ray crystallography. The efficiency of 5 a–d to serve as a new building block in silicon chemistry is demonstrated by the reactions with two different types of electrophiles (carbon‐ and silicon‐electrophiles). In all cases the salt metathesis reaction gave rise to novel polysilanes in excellent yields. The possibility of a post‐functionalization to perhydropolysilanes as well as perchloropolysilanes enables the synthesis of new precursors for silicon deposition.
Scalable Synthesis of Benzotriazoles via [3+2] Cycloaddition of Azides and Arynes in Flow
Authors: Kleoff Merlin , Boeser Lisa , Baranyi Linda , Heretsch Philipp 
Published: December 2020

AbstractA method for the metal‐free synthesis of benzotriazoles in flow is reported. Using azides and in situ generated arynes, benzotriazoles are formed in a [3+2] cycloaddition within minutes. Employing different substitution patterns of the azide and aryne coupling partners, a modular access to benzotriazoles is provided. Thermal strain of hazardous azides and accumulation of reactive intermediates is minimized by short reaction times in flow, improving the safety profile of the process. The scalability of the reaction is demonstrated.
A comparison of block preconditioners for isogeometric analysis discretizations of the incompressible Navier–Stokes equations
Authors: Horníková Hana , Vuik Cornelis , Egermaier Jiří 
Published: December 2020

AbstractWe deal with numerical solution of the incompressible Navier–Stokes equations discretized using the isogeometric analysis (IgA) approach. Similarly to finite elements, the discretization leads to sparse nonsymmetric saddle‐point linear systems. The IgA discretization basis has several specific properties different from standard FEM basis, most importantly a higher interelement continuity leading to denser matrices. We are interested in iterative solution of the resulting linear systems using a Krylov subspace method (GMRES) preconditioned with several state‐of‐the‐art block preconditioners. We compare the efficiency of the ideal versions of these preconditioners for three model problems (for both steady and unsteady flow in two and three dimensions) and investigate their properties with focus on the IgA specifics, that is, various degree and continuity of the discretization basis. Our experiments show that the block preconditioners can be successfully applied to the systems arising from high continuity IgA, moreover, that the high continuity can bring some benefits in this context. For example, some of the preconditioners, whose convergence is h‐dependent in the steady case, seem to be less sensitive to the mesh refinement for higher continuity discretizations. In the unsteady case, we generally get faster convergence for higher continuity than for C0 continuous discretizations of the same degree for most of the preconditioners.
Have European banks maintained their payout policy during the crisis? The role of scrip dividends
Authors: Blanco‐Alcántara David , Gallud‐Cano Jorge , López‐Iturriaga Félix J. , López‐de‐Foronda Óscar 
Published: December 2020

AbstractWe analyse the trend among 79 banks from 20 European countries towards scrip dividends. Whereas banks do not seem to smooth cash dividends, they do smooth total dividends, which include both cash and scrip dividends. We also find that the new legal requirements (resulting from the Basel III Accord and other country‐level laws) have different implications on cash and scrip dividends. Whereas the need for better and more capital imposed by these rules has led banks to cut cash dividends, there is a positive relationship between the legal requirements on capital adequacy and scrip dividends.
Point‐of‐care blood clotting test and its correlation with fibrinogen level: Potential in goal‐directed transfusion in postpartum hemorrhage
Authors: Mishra Nalini , Ekka Suma V. , Pal Sanjita , Mishra Ishan 
Published: December 2020

AbstractObjectiveTo study the correlation of conventional point‐of‐care clotting test (POCCT) of whole blood with laboratory fibrinogen levels in women with primary major postpartum hemorrhage (PPH) to generate evidence regarding its potential in rationalizing transfusion of blood components for supplementing fibrinogen.MethodsA total of 68 samples were studied: 40 from women with primary major PPH, 20 from women without PPH, and eight samples of Fresh Frozen Plasma (FFP). POCCT was performed in the PPH and non‐PPH groups and at the same time, sample for laboratory fibrinogen was sent. Values were correlated using Pearson's correlation coefficient (r). Depending upon the laboratory fibrinogen values, POCCT in the PPH group was divided into three subgroups of less than 7, 7–11, and more than >11 min as subgroups 1, 2, and 3, respectively.ResultsWomen in the PPH group (n = 40) had a mean fibrinogen level of 346.15 ± 143.37 mg% with a significant negative correlation with POCCT (r = −0.69, P < 0.001). Mean fibrinogen levels of non‐PPH group and FFP samples were 602.1 ± 169.72 and 286.75 ± 103.42 mg%, respectively. PPH subgroups 1, 2, and 3 had mean fibrinogen of 452.2 ± 141.8, 332.58 ± 138.51, and 158.71 ± 145 mg%, respectively. These values may potentially guide FFP transfusions.ConclusionPOCCT is easy, costs nothing and has a potential role in rationalizing FFP transfusion in low‐ and middle‐income countries.