bluuebunny/crossref_metadata_2025_split huggingface dataset:
Strain‐Induced Orbital Contributions to Oxygen Electrocatalysis in Transition‐Metal Perovskites
Authors: Fernandez Abel , Caretta Lucas , Das Sujit , Klewe Christoph , Lou Djamila , Parsonnet Eric , Gao Ran , Luo Aileen , Shafer Padraic , Martin Lane W. 
Published: October 2021

AbstractEpitaxial strain has been shown to produce dramatic changes to the orbital structure in transition metal perovskite oxides and, in turn, the rate of oxygen electrocatalysis therein. Here, epitaxial strain is used to investigate the relationship between surface electronic structure and oxygen electrocatalysis in prototypical fuel cell cathode systems. Combining high‐temperature electrical‐conductivity‐relaxation studies and synchrotron‐based X‐ray absorption spectroscopy studies of La0.5Sr0.5CoO3 and La0.8Sr0.2Co0.2Fe0.8O3 thin films under varying degrees of epitaxial strain reveals a strong correlation between orbital structure and catalysis rates. In both systems, films under biaxial tensile strain simultaneously exhibit the fastest reaction kinetics and lowest electron occupation in the dz2 orbitals. These results are discussed in the context of broader chemical trends and electronic descriptors are proposed for oxygen electrocatalysis in transition metal perovskite oxides.
Metathesis by Partner Interchange in σ‐Bond Ligands: Expanding Applications of the σ‐CAM Mechanism
Authors: Perutz Robin N. , Sabo‐Etienne Sylviane , Weller Andrew S. 
Published: October 2021

AbstractIn 2007 two of us defined the σ‐Complex Assisted Metathesis mechanism (Perutz and Sabo‐Etienne,Angew. Chem. Int. Ed.2007,46, 2578–2592), that is, the σ‐CAM concept. This new approach to reaction mechanisms brought together metathesis reactions involving the formation of a variety of metal–element bonds through partner‐interchange of σ‐bond complexes. The key concept that defines a σ‐CAM process is asingletransition state for metathesis that is connected by two intermediates that are σ‐bond complexes while the oxidation state of the metal remains constant in precursor, intermediates and product. This mechanism is appropriate in situations where σ‐bond complexes have been isolated or computed as well‐defined minima. Unlike several other mechanisms, it does not define the nature of the transition state. In this review, we highlight advances in the characterization and dynamic rearrangements of σ‐bond complexes, most notably alkane and zincane complexes, but also different geometries of silane and borane complexes. We set out a selection of catalytic and stoichiometric examples of the σ‐CAM mechanism that are supported by strong experimental and/or computational evidence. We then draw on these examples to demonstrate that the scope of the σ‐CAM mechanism has expanded to classes of reaction not envisaged in 2007 (additional σ‐bond ligands, agostic complexes, sp2‐carbon, surfaces). Finally, we provide a critical comparison to alternative mechanisms for metathesis of metal–element bonds.
Pharmacological report of recently designed multifunctional coumarin and coumarin–heterocycle derivatives
Authors: Dorababu Atukuri 
Published: October 2021

AbstractCoumarin is a naturally available molecule and has been identified as a potent pharmacophore due to its pharmacological activity. Because of this, coumarin has been exploited synthetically to prepare a wide range of derivatives. In fact, most coumarin derivatives have been found to be less toxic, which is the most essential property for a drug molecule. Such molecules are being prepared for therapeutic use as broad‐spectrum pharmacological agents. Microbial diseases including viral diseases have become very common and are responsible for many deaths worldwide. In particular, microbial drug resistance is a problem that needs to be tackled in an effective manner. Also, for Alzheimer's disease, which affects most elderly persons, no efficient chemotherapy exists. In addition, although diabetes, a metabolic syndrome, can be treated with many drugs, there is no complete cure. Thus, more potent antidiabetic agents are required for the management of diabetes. Likewise, for the treatment of a wide range of ailments caused by microbes, genetic factors, or lifestyle‐related factors, an efficient drug regimen is needed. In view of this, coumarin derivatives are designed and evaluated. Here, coumarin derivatives that have been reported recently are compiled, classified and evaluated critically. This study briefly takes the structure–activity relationship into consideration and suggests the next suitable step. With a focus on the most potent molecules, the pharmacological activity of the evaluated molecules is described.
Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study
Authors: Biswal Himansu S. , Sahu Akshay Kumar , Galmés Bartomeu , Frontera Antonio , Chopra Deepak 
Published: October 2021

AbstractThe importance of selenium‐centered noncovalent chalcogen bonds represented as Se⋅⋅⋅A (A=O/S) has been explored for short directional contacts in small molecules and proteins. In addition, S⋅⋅⋅O centered contacts have been analyzed. Computational analyses involving the quantitative assessment of the associated energetics, the molecular electrostatic potentials (MEP), and electron density derived topological parameters, namely, quantum theory of atom in molecules (QTAIM) analyses, and NBO (natural bond orbital) based calculations, have been performed to unequivocally establish the strength, stability, and attractive role of chalcogen bonds in the solid‐state. This investigation has been performed in molecules from both the Cambridge Structural Database (CSD) and Protein Data Bank (PDB). Thus futuristic materials may be designed keeping in mind the significance of these interactions, including their relevance in biology.
Multidisciplinary out‐patient treatment with monitoring by telemedicine for a large‐volume multifocal pyogenic liver abscess in times of the pandemic
Authors: Tebbe Johannes J. , Kulamadayil‐Heidenreich Nidhi‐Su‐Ann , Heidenreich Holger , Bongartz Hans‐Georg , Tebbe Sandra 
Published: October 2021

AbstractPyogenic liver abscesses represent one of the rarer, but potentially life‐threatening diseases of the liver. The treatment for large‐volume liver abscesses is usually multimodal with percutaneous drainage combined with several days of treatment in hospital. We are presenting a report on a male patient with type‐2 diabetes mellitus who suffered from a multifocal liver abscess (>10 cm). Due to the exceptional situation caused by the corona pandemic, the patient was treated conservatively with non‐standard treatment which involved a multidisciplinary team and out‐patient visits. Follow‐up to ensure the treatment would be successful was carried through dialogue with the GP responsible for the patient's care, as well as daily telemedicine visits. The daily telemedicine visits were supplemented by episodic follow‐up testing of laboratory values and contrast‐enhanced ultrasound scans (CEUS) of the liver. We show that purely conservative therapy can be successful in a case with a high risk of mortality by using a combination of close telemedical monitoring and proactive interdisciplinary collaboration with the GP.
Prolonged ventricular pause associated with ticagrelor use: A case report
Authors: Rahhal Alaa , Aljundi Amer , Ibrahim Mohamed Sara Saeed , Arif Muhammad Awais , Arabi Abdul Rahman 
Published: October 2021

AbstractCaseWe report a case of a 76‐year‐old female who presented with non‐ST elevation myocardial infarction and developed a 22‐second ventricular pause with ticagrelor that did not recur after shifting to clopidogrel. Based on the Naranjo algorithm, the likelihood that our patient's prolonged ventricular pause was due to ticagrelor exposure was probable.ConclusionTicagrelor use is associated with prolonged ventricular pauses, warranting close monitoring, particularly during the first week of therapy.
Half‐Sandwich Complexes [Cp′4Ln4I8]4 (Ln=Ce, Pr):Emergence of Donor‐Free Organolanthanide Nanowheels
Authors: Buschmann Dennis A. , Schneider David , Maichle‐Mössmer Cäcilia , Anwander Reiner 
Published: October 2021

AbstractSlow diffusion of Me3SiI into an n‐hexane solution of lanthanide half‐sandwich complexes [Cp′Ln(AlMe4)2] (Ln=Ce, Pr; Cp′=C5H4SiMe3) gives access to the hexadecalanthanide ring‐cluster hybrids [Cp′4Ln4I8]4, along with the cyclopentadienyl‐bridged {Ce8} cluster [Cp′4Ce4I7(μ2‐Cp)]2. On the contrary, direct addition of the halogenating reagent to complex [Cp′Ce(AlMe4)2] in solution affords the spherical dodecanuclear cluster [Cp′CeI2]12 in addition to [Cp′4Ln4I8]4. The isostructural bromide and chloride clusters [Cp′LnX2]12 (X=Cl, Br) were isolated via the same solution synthesis protocol, using the mild halogenido transfer reagents Me3GeX (X=Cl, Br). The reaction [Cp′Ce(AlMe4)2]/Me3GeCl yielded the decanuclear heteroaluminato derivative [Cp′5Ce5Cl9(AlCl2Me2)]2 as a coproduct. Attempts to isolate any intermediate species by performing the reaction at low temperature resulted in incomplete AlMe4/iodido exchange, affording the hexanuclear homoaluminate cluster [Cp′6Pr6I8(AlMe4)4]. All cerium clusters show bright photoluminescence under UV light. The luminescence properties of the dodecanuclear clusters [Cp′CeX2]12 (X=Cl, Br, I) were closer investigated.
A probabilistic forecasting approach towards generation of synthetic battery parameters to resolve limited data challenges
Authors: Naaz Falak , Channegowda Janamejaya 
Published: October 2021

AbstractAdvent of multiple data‐driven techniques in the energy storage domain has resulted in the development of accurate battery capacity estimators. A major impediment to research in this domain is the limited availability of diverse datasets. Generation of synthetic data is vital when experimental data is unavailable. Moreover, privacy concerns and confidentiality restrictions have further fueled data scarcity in this domain. Present state‐of‐the‐art techniques for synthetic data generators are primarily built on Generative Adversarial Networks (GANs). Although the performance of GANs are exceptional, the high dimensional outputs of these models are difficult to interpret and the associated loss function is highly data specific and cannot be generalized. Moreover, GANs consist of two resource‐intensive neural networks (generator and discriminator) which renders them unsuitable for devices with limited computational resources. In this article, we introduce a simple deep learning‐based probabilistic time series model and we employ the forecasting ability of this model to generate synthetic data. The simplicity of this model makes it an effective candidate to produce synthetic data in resource‐constrained scenarios.
High expression of NFX1‐123 in HPV positive head and neck squamous cell carcinomas
Authors: Chintala Sreenivasulu , Quist Kevin M. , Gonzalez‐DeWhitt Patricia A. , Katzenellenbogen Rachel A. 
Published: October 2021

AbstractBackgroundHigh‐risk human papillomaviruses (HR HPV) cause nearly all cervical cancers and, in the United States, the majority of head and neck cancers (HNSCCs). NFX1‐123 is overexpressed in cervical cancers, and NFX1‐123 partners with the HR HPV type 16 E6 oncoprotein to affect multiple growth, differentiation, and immune response genes. However, neither the expression of NFX1‐123 nor the levels of these genes have been investigated in HPV positive (HPV+) or negative (HPV−) HNSCCs.MethodsThe Cancer Genome Atlas Splicing Variants Database and HNSCC cell lines were used to quantify expression of NFX1‐123 and cellular genes increased in cervical cancers.ResultsNFX1‐123 was increased in HPV+ HNSCCs compared to HPV− HNSCCs. LCE1B, KRT16, SPRR2G, and FBN2 were highly expressed in HNSCCs compared to normal tissues. Notch1 and CCNB1IP1 had greater expression in HPV+ HNSCCs compared to HPV− HNSCCs.ConclusionNFX1‐123 and a subset of its known targets were increased in HPV+ HNSCCs.
Antibody‐mediated enzyme formation: Its legacy at age fifty‐four
Authors: Strom Roberto , Celada Franco 
Published: October 2021

AbstractAntibody‐mediated enzyme formation is a phenomenon first described in 1968 and further studied by molecular Immunologists and Biochemists over the following five decades. The present review is made mainly by analyzing the 27 articles concerned with AMEF that appeared over the course of 47 years, commenting 16 original figures selected to be re‐printed in AMEF's Legacy. We, the reviewers, started by revisiting our own “insider's” experience of discovery, and followed by considering all results, our own and of members of other AMEF Labs. We had planned to conclude the review by correlating the various AMEF mutants to a detailed knowledge of the consensus betaGal structure. However, we became aware of several “robust” papers, published between 1989 and 2014, by authors outside of AMEF Labs. We familiarly called this surge: “The Second Wave” and adorned it with a doodle in Hokusai style. We were thrilled and happy to take them on board and properly examined their data. A team of this second wave had imagined unique uses for AMEF, and new doors to modern biotechnology. Another one had used AMEF as Tool and Marker to attain high levels of crystallography, solving puzzles of conformation, and ultimate structure. Together, they doubled our motivation to review AMEF. Serendipity gives us back the pleasure of finding, a treat at any age.
The insidious risk of periprosthetic fracture in clinically functional total hip arthroplasties: A biomechanical study of willed joints
Authors: Takamura Karren M. , McCarty Colin P. , Ho Nathan C. , Diehl Jennifer , Longjohn Donald B. , Ebramzadeh Edward , Sangiorgio Sophia N. 
Published: October 2021

AbstractFemoral bone quality is a major risk factor of periprosthetic fracture after total hip arthroplasty (THA), which has mortality similar to native hip fractures but higher short‐term morbidity. The goal of this study was to quantify cortical strains at the site of expected Vancouver Type‐B periprosthetic fracture as a function of bone mineral density, femoral stem material, and fixation method using a series of 29 autopsy‐retrieved, clinically asymptomatic hip joints with THA. Periprosthetic bone mineral content and density was assessed using dual‐energy X‐ray absorptiometry by Gruen Zone. Specimens then underwent combined cyclic axial and torsional loading, increasing incrementally from 100 N and ±1 Nm to peaks of 700 N and ±5 Nm. All specimens experienced significantly higher strains on the lateral surface than on the anterior surface, indicating that the bending loads in the frontal plane, rather than axial/torsional loads, had the predominant effect. Multiple significant relationships (p = 0.04, p = 0.02) were found between predicted periprosthetic strains calculated from radiographic measurements and observed principal strains. Though THA in the present study were in successful clinical service, the produced results indicated that some femurs with rigid cemented or noncemented implants were potentially at high risk for Vancouver Type‐B fractures, which may be predicted radiographically.
Application or function of citric acid in drug delivery platforms
Authors: Pooresmaeil Malihe , Javanbakht Siamak , Namazi Hassan , Shaabani Ahmad 
Published: October 2021

AbstractNontoxic materials with natural origin are promising materials in the designing and preparation of the new drug delivery systems (DDSs). Today's, citric acid (CA) has attracted a great deal of attention because of its special features; green nature, biocompatibility, low price, biodegradability, and commercially available property. So, CA has been employed in the preparation of the various platforms to induce a suitable property on their structure. Recently, several research groups investigated the CA‐based platforms in different forms like tablets, dendrimers, hyperbranched polymers, (co)polymer, hydrogels, and nanoparticles as efficient DDSs. By considering an increasing amount of published articles in this field, for the first time, in this review, an overview of the published works regarding CA applications in the design of various DDSs is presented with a detailed and insightful discussion.
Functional expression of P2Y2 receptors in mouse ovarian surface epithelium (OSE)
Authors: Juárez‐Mercado Ana Patricia , Chávez‐Genaro Rebeca , Fiordelisio Tatiana , González‐Gallardo Adriana , Díaz‐Muñoz Mauricio , Vázquez‐Cuevas Francisco G. 
Published: October 2021

AbstractOvarian surface epithelium (OSE) is a cell monolayer surrounding the ovary; it is involved in the regulation of the ovulatory process and the genesis of ovarian carcinoma. However, intercellular messengers regulating signaling events, like proliferation in the OSE, have not been completely described. Purines have emerged as novel intercellular messengers in the ovary, in which expression of purinergic receptors has been reported in different cell types. In the present work, we described the functional expression of P2Y2 receptor (P2Y2R), a purinergic receptor widely associated with cell proliferation, in the OSE. The expression of P2Y2R by immunofluorescence and RT‐PCR, and its functionality by Ca2+recording was demonstrated in primary cultured OSE. Functional expression of P2Y2R was also exhibited in situ, by recording of intracellular Ca2+release and detection of ERK phosphorylation after injection of a selective agonist into the ovarian bursa. Furthermore, P2Y2R activation with UTPγS, in situ, induced cell proliferation at 24 h, whereas continuous stimulation of P2Y2R during a complete estrous cycle significantly modified the size distribution of the follicular population. This is the first evidence of the functional expression of purinergic P2Y2R in the OSE and opens new perspectives on the roles played by purines in ovarian physiology.
Asymptotically compatible approximations of linear nonlocal conservation laws with variable horizon
Authors: Yu Xiaoxuan , Xu Yan , Du Qiang 
Published: October 2021

AbstractWe consider a quadrature‐based finite difference discretization of one‐dimensional scalar linear nonlocal conservation laws. The range of nonlocal interactions is allowed to vary in the spatial domain. We are particularly concerned with the convergence of the discrete approximation both in the nonlocal setting and in the local limit as the horizon parameter approaches zero. We present the first complete proof of the convergence of numerical discretization to both the nonlocal regime and the local limit of all feasible kernels, which in particular, establishes the asymptotically compatibility of the numerical scheme. We also present numerical results to demonstrate the effect of the variable horizon on the wave propagation described by the nonlocal model.
Controlled assembly of gold and albumin nanoparticles to form hybrid multimeric nanomaterials
Authors: Elangovan Akhilan , Suresh Dhananjay , Tarim Andrew O. , Upendran Anandhi , Kannan Raghuraman 
Published: October 2021

AbstractMultimeric nanoparticles (MNP) possess unique physical, chemical, and biological properties compared to monomeric NP thus, being used in applications ranging from photonic devices to cancer therapy. Despite the potential, the synthesis of well‐defined MNP poses a significant challenge to scientists and remains elusive. One commonly used synthetic methodology to generate these structures is the self‐assembly of individual particles. However, the surface of the individual particles in this assembly is saturated, so the esthetically beautiful structure would lack functional utility. Direct reaction of different NP is yet another way to synthesize multimeric structure. Nevertheless, the inherent reactivity of NP always results in a statistical mixture of different clusters—varying from dimeric to multimeric structure. However, the process is facile and provides opportunities to synthesize a well‐defined mixture of MNP. Therefore, we used this approach to synthesize hybrid MNP composed of human serum albumin nanoparticles (HSA‐NP) and gold nanoparticles (AuNP). In this MNP, each HSA‐NP is attached with a median of five AuNP. The process is robust, and even the covalent attachment of dye to the surface of HSA‐NP did not deter the controlled assembly. The well‐defined MNP internalize within the cancer cells, whereas the aggregated nonspecific assembly failed to enter. The quantification of fluorescence in cells treated with MNP or pristine dye‐labeled HSA‐NP showed similar values, inferring that AuNP in MNP exhibit minimal or no influence in internalization. In summary, the synthetic process reported in this study can be used to develop MNP wherein each NP can potentially carry a drug or a reporter to combat diseases.
Registration of M10‐207102 soybean germplasm: A high‐yielding, early‐maturity line with elevated protein
Authors: Bhusal Siddhi J. , Orf James , Lorenz Aaron J. 
Published: October 2021

AbstractM10‐207102 (Reg. no. GP‐446, PI 699000) is an early‐maturing (relative maturity 0.0) conventional soybean [Glycine max (L.) Merr.] germplasm that was released by the Minnesota Agricultural Experiment Station in 2020. M10‐207102 has an indeterminate growth habit, grey pubescence, purple flower color, and imperfect black hila. It combines Rps1c resistance to Phytophthora, high protein, high yield, and early maturity. The yield of M10‐207102 was 93 and 96% of elite checks ‘ND Rolette’ and MN0095, respectively, in the Uniform Soybean Tests–Northern Region (NUST) during 2016–2019. The seed protein content of M10‐207102 was 434 g kg–1, which was significantly higher than MN0095 (397 g kg–1) and ND Rolette (397 g kg–1). M10‐207102 also had significantly higher meal protein content (49%) than the elite checks. Seed oil content of M10‐207102 was about 2% lower than that of the check cultivars. M10‐207102 is an excellent source of high protein that could be used to develop future cultivars high in both yield and protein.